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# Modeling the viscoelastoplastic behavior of amorphous glassy polymers

## 1 Introduction

A constitutive model is derived for the viscoelastoplastic response of amorphous glassy polymers at isothermal loading with small strains. The time-dependent behavior of glassy polymers has become the focus of attention in the past decade . This may be explained by the use of new experimental techniques which allow complicated time-dependent programs of loading to be carried out (loading and unloading with different strain rates interrupted by relaxation and superposition of small oscillatory strains on loading with constant strain rates) at various temperatures.

The present study is concerned with the response of polymers in relaxation tests and in tests with constant strain rates. We confine ourselves to relatively slow programs of loading and to temperatures in the sub–$`T_\mathrm{g}`$ region, where $`T_\mathrm{g}`$ is the glass transition temperature. This implies that crazing and other phenomena associated with brittle fracture are excluded from our consideration, which focuses on the sub-yield and post-yield response of ductile polymers. To simplify the analysis, we deal with uniaxial loading at small strains. These limitations may be avoided by using conventional approaches, see, e.g., , but we do not dwell on this issue. The purpose is to develop a constitutive model which describes the viscoelastic and viscoplastic response of amorphous polymers at the micro-level, on the one hand, and which is sufficiently simple to be used in the study of three-dimensional deformations of polymers with complicated geometry, on the other. We aim to design stress–strain relations which correctly predict two phenomena observed in experiments: (i) changes in elastic moduli and relaxation spectra induced by changes in the test’s temperature and (ii) the influence of the strain rate and temperature on the apparent yield stress.

To describe the viscoelastic response of glassy polymers, we employ the concept of cooperative relaxation . An amorphous polymer is treated as an ensemble of cooperatively rearranging regions (CRR). Any CRR is modeled as a globule consisting of scores of neighboring strands of long chains which change their position simultaneously because of large-angle reorientation of strands . The characteristic length of a relaxing region amounts to several nanometers . In the phase space, a CRR is treated as a point trapped in its potential well on the energy landscape. A CRR spends most time at the bottom level of its trap. At random times, it hops to higher energy levels being thermally agitated. We adopt the transition-state theory  which postulates that some liquid-like (reference) level exists on the energy landscape. When a CRR reaches this reference state in a hop, it totally relaxes. Viscoelasticity of a glassy polymer is modeled as sequential rearrangements of CRRs trapped in potential wells with various depths.

CRRs are assumed to be connected with one another by some links (which model temporary crosslinks, entanglements and van der Waals forces). At relatively low stresses, the links prevent mutual displacements of CRRs, which implies that the micro-strains in relaxing regions coincide with the macro-strain in a specimen. When the average stress in an ensemble of CRRs exceeds some threshold value, links between CRRs break, and relaxing regions become (partially) free to change their positions with respect to each other. The mutual displacement of CRRs models the viscoplastic deformation at the micro-level.

The exposition is organized as follows. Thermally induced rearrangement of CRRs is discussed in Section 2. Section 3 deals with constitutive relations for the viscoelastic behavior of an amorphous polymer. Kinetic equations for the evolution of the threshold stress are proposed in Section 4. Section 5 is concerned with comparison between experimental data and results of numerical simulation. Some concluding remarks are formulated in Section 6.

## 2 Kinetics of rearrangement

The position of the liquid-like state at the glass transition temperature $`T_\mathrm{g}`$ is accepted as the zero energy level on the energy landscape. The depth of a potential well where a CRR is trapped with respect to the zero energy level is denoted as $`w0`$. We suppose that the position of the reference state on the energy landscape may change with temperature and denote by $`\mathrm{\Omega }(T)`$ its ascent at some temperature $`T<T_\mathrm{g}`$ with respect to the position of the reference level at $`T_\mathrm{g}`$ (the function $`\mathrm{\Omega }(T)`$ satisfies the natural condition $`\mathrm{\Omega }(T_\mathrm{g})=0`$).

Denote by $`X_0`$ the concentration of traps per unit mass of the bulk medium. For simplicity, $`X_0`$ is assumed to be a constant (independent of temperature and the loading history). Rearrangement of relaxing regions is entirely characterized by the function $`X(t,\tau ,w)`$ which equals the concentration of CRRs (per unit mass at time $`t`$) trapped in cages with potential energy $`w`$ which have last rearranged before instant $`\tau t`$. The current distribution of traps is described by the probability density, $`p(t,w)`$, of traps with energy $`w`$ at time $`t`$. The functions $`p(t,w)`$ and $`X(t,\tau ,w)`$ are connected by the formula

$$p(t,w)=\frac{X(t,t,w)}{X_0}.$$
(1)
In the sequel, we confine ourselves to equilibrated polymers with steady-state distribution of traps. This means that the function $`p`$ is independent of time. Bearing in mind that in the sub–$`T_\mathrm{g}`$ region, the distribution of traps with various energies drastically depends on temperature $`T`$, we set $`p=p(T,w)`$.

Let $`q(\omega )d\omega `$ be the probability for a CRR to reach (in a hop) the energy level that exceeds the bottom level of its cage by some value $`\omega ^{}`$ located in the interval $`[\omega ,\omega +d\omega ]`$. Referring to , we set

$$q(\omega )=\alpha \mathrm{exp}(\alpha \omega ),$$

where $`\alpha `$ is a material constant. The probability to reach the reference state in an arbitrary hop for a polymer equilibrated at a temperature $`T`$ reads

$$Q(T,w)=_{w+\mathrm{\Omega }(T)}^{\mathrm{}}q(\omega )𝑑\omega =\mathrm{exp}\left[\alpha \left(w+\mathrm{\Omega }(T)\right)\right].$$

Denote by $`\mathrm{\Gamma }_0=\mathrm{\Gamma }_0(T)`$ the attempt rate (the average number of hops in a trap per unit time). The rate of rearrangement $`R`$ equals the product of the attempt rate $`\mathrm{\Gamma }_0`$ by the probability of reaching the reference state in a hop $`Q`$,

$$R(T,w)=\mathrm{\Gamma }(T)\mathrm{exp}(\alpha w),$$
(2)
where the relaxation rate $`\mathrm{\Gamma }(T)`$ is given by

$$\mathrm{\Gamma }(T)=\mathrm{\Gamma }_0(T)\mathrm{exp}\left[\alpha \mathrm{\Omega }(T)\right].$$
(3)
Equating the relative rates of rearrangement to the function $`R`$, we arrive at the differential equations

$$\frac{1}{X(t,0,w)}\frac{X}{t}(t,0,w)=R(T,w),\left[\frac{X}{\tau }(t,\tau ,w)\right]^1\frac{^2X}{t\tau }(t,\tau ,w)=R(T,w).$$
(4)
The solutions of Eq. (4) with the initial condition $`X(0,0,w)=X_0p(T,w)`$ \[see Eq. (1)\] read

$`X(t,0,w)`$ $`=`$ $`X_0p(T,w)\mathrm{exp}\left[R(T,w)t\right],`$
$`{\displaystyle \frac{X}{\tau }}(t,\tau ,w)`$ $`=`$ $`X_0F(\tau ,w)\mathrm{exp}\left[R(T,w)(t\tau )\right],`$ (5)
where

$$F(\tau ,w)=\frac{1}{X_0}\frac{X}{\tau }(t,\tau ,w)|_{t=\tau }.$$

The number $`N(t,w)`$ of relaxing regions (per unit mass) in traps with potential energy $`w`$ rearranged within the interval $`[t,t+dt]`$ equals the sum of the numbers of CRRs rearranged for the first time at instant $`t`$ and those that have last rearranged at some instant $`\tau [0,t)`$ and reach the reference state at time $`t`$,

$$N(t,w)=\frac{X}{t}(t,0,w)_0^t\frac{^2X}{t\tau }(t,\tau ,w)𝑑\tau .$$
(6)
Neglecting the duration of a hop (a few picoseconds ) compared to the characteristic time of relaxation in the sub–$`T_\mathrm{g}`$ region, we find that $`N(t,w)`$ coincides with the number of CRRs landing within the interval $`[t,t+dt]`$ in traps with potential energy $`w`$,

$$N(t,w)=X_0F(t,w).$$
(7)
Substitution of Eqs. (4) to (6) into Eq. (7) results in the Volterra equation

$$F(t,w)=R(T,w)\left\{p(T,w)\mathrm{exp}\left[R(T,w)t\right]+_0^tF(\tau ,w)\mathrm{exp}\left[R(T,w)(t\tau )\right]𝑑\tau \right\}.$$
(8)
The solution of Eq. (8) is given by

$$F(t,w)=R(T,w)p(T,w),$$

which, together with Eq. (5) implies that

$$\frac{X}{\tau }(t,\tau ,w)=X_0R(T,w)p(T,w)\mathrm{exp}\left[R(T,w)(t\tau )\right].$$
(9)
## 3 Constitutive equations

We assume that the macro-strain $`ϵ`$ equals the sum of the viscoelastic strain $`ϵ_\mathrm{e}`$ and the viscoplastic strain $`ϵ_\mathrm{p}`$,

$$ϵ(t)=ϵ_\mathrm{e}(t)+ϵ_\mathrm{p}(t).$$
(10)
The viscoelastic strain, $`ϵ_\mathrm{e}`$, is the average strain in relaxing regions, and the viscoplastic strain, $`ϵ_\mathrm{p}`$, is the average strain induced by displacement of CRRs one with respect to another. To simplify our analysis, we neglect the distribution of micro-strains and suppose that the micro-strain in any CRR coincides with $`ϵ_\mathrm{e}`$.

A CRR is assumed to totally relax when it reaches the liquid-like state, which means that the natural (stress-free) configuration of a CRR after rearrangement coincides with the actual configuration of the bulk medium at the instant of rearrangement. For uniaxial deformation, the strain from the natural configuration of a relaxing region to its actual configuration at time $`t`$ is given by

$$\epsilon (t,\tau )=ϵ_\mathrm{e}(t)ϵ_\mathrm{e}(\tau ),$$
(11)
where $`\tau t`$ is the last instant when the region was rearranged. A CRR is modeled as a linear elastic medium with the mechanical energy

$$\varphi (t,\tau )=\frac{1}{2}c\epsilon ^2(t,\tau ),$$

where $`c=c(T)`$ is the rigidity of a relaxing region. To minimize the number of material parameters in the constitutive equations, we assume the rigidity $`c`$ to be constant and independent of the energy of trap $`w`$. Summing the mechanical energies of CRRs and neglecting the energy of their interaction, we find the strain energy density of a polymer (per unit mass)

$$\mathrm{\Phi }(t)=\frac{1}{2}c\left[\epsilon ^2(t,0)_0^{\mathrm{}}X(t,0,w)𝑑w+_0^t\epsilon ^2(t,\tau )𝑑\tau _0^{\mathrm{}}\frac{X}{\tau }(t,\tau ,w)𝑑w\right].$$

Substitution of expressions (10) and (11) into this equality results in the formula

$`\mathrm{\Phi }(t)`$ $`=`$ $`{\displaystyle \frac{1}{2}}c[(ϵ(t)ϵ_\mathrm{p}(t))^2{\displaystyle _0^{\mathrm{}}}X(t,0,w)dw`$ (12)
$`+{\displaystyle _0^t}((ϵ(t)ϵ(\tau ))(ϵ_\mathrm{p}(t)ϵ_\mathrm{p}(\tau )))^2d\tau {\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{X}{\tau }}(t,\tau ,w)dw].`$
At small strains, the average stress $`\sigma (t)`$ is expressed in terms of the macro-strain $`ϵ(t)`$ by the conventional formula

$$\sigma (t)=\rho \frac{\mathrm{\Phi }(t)}{ϵ(t)},$$
(13)
where $`\rho `$ is mass density in the stress-free state. Combining Eqs. (12) and (13), we arrive at the stress–strain relation

$`\sigma (t)`$ $`=`$ $`E_0(T)[(ϵ(t)ϵ_\mathrm{p}(t)){\displaystyle _0^{\mathrm{}}}X(t,0,w)dw`$ (14)
$`+{\displaystyle _0^t}((ϵ(t)ϵ(\tau ))(ϵ_\mathrm{p}(t)ϵ_\mathrm{p}(\tau )))d\tau {\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{X}{\tau }}(t,\tau ,w)dw],`$
where $`E_0(T)=\rho c(T)X_0`$ is the initial Young modulus.

To proceed with the analysis of Eq. (14), a concrete form of the distribution function $`p(T,w)`$ should be established. Referring to the random energy model , we assume that the probability density $`p`$ is quasi-Gaussian,

$$p(T,w)=C(T)\mathrm{exp}\left[\frac{(wW(T))^2}{2\mathrm{\Sigma }^2(T)}\right](w0),P(T,w)=0(w<0),$$
(15)
where $`W(T)`$ and $`\mathrm{\Sigma }(T)`$ are parameters of the Gaussian distribution and the constant $`C`$ is found from the condition

$$_0^{\mathrm{}}p(T,w)𝑑w=1.$$

## 4 Kinetics of plastic flow

To describe the evolution of the plastic strain $`ϵ_\mathrm{p}(t)`$, we propose constitutive equations similar (to some extent) to the viscoplasticity theory based on overstress  (back stress ), see also recent publications . For simplicity, we confine ourselves to active loading with $`\dot{ϵ}(t)=dϵ(t)/dt0`$, which means that the internal parameter $`\lambda `$ (the material time associated with loading) may be set equal to the macro-strain $`ϵ`$. Our approach is based on the following hypotheses:

1. The level of plastic strain is determined by the threshold stress $`g`$ which depends on temperature and the loading history.
2. Plastic deformation occurs only when the current average stress $`\sigma (t)`$ exceeds the threshold stress $`g(t)`$. The rate of change in the viscoplastic strain $`ϵ_\mathrm{p}`$ (with respect to the internal time $`\lambda `$) is proportional to the difference $`\sigma g`$,

$$\frac{dϵ_\mathrm{p}}{d\lambda }=K_1(\sigma g),$$
(16)
where $`K_1`$ is a material parameter and $`(x)`$ is the Heaviside function,

$$(x)=\{\begin{array}{cc}1,\hfill & x0,\hfill \\ 0,\hfill & x<0.\hfill \end{array}$$
3. For a stress-free material, the threshold stress has a fixed value $`g_0`$. At the micro-level, $`g_0`$ determines the strength of links between CRRs which prevent their mutual displacements. In the general case, the quantity $`g_0`$ depends on temperature $`T`$ and on the strain rate $`\dot{ϵ}`$ with which a specimen is loaded. A decrease in $`g_0`$ with temperature is explained within the framework of the theory of thermally activated processes: the growth of temperature implies an increase in the amplitude of thermal fluctuations, which reduces the strength of links between CRRs. The effect of strain rate is also quite natural provided that the links break according to the brittle pattern.
4. When the current stress $`\sigma `$ exceeds the threshold stress, the quantity $`g`$ changes. The rate of change in the threshold stress is determined by two mechanisms. The first is associated with a decrease in the current value of $`g`$ caused by partial destruction of links between CRRs (we suppose that some distribution of the links’ strength exists, and the links with low strengths break first). The rate of decrease in the threshold stress (with respect to the internal time $`\lambda `$) is assumed to be proportional to the difference $`\sigma g`$. Bearing in mind that $`g`$ is a nonnegative function, we set

$$\frac{dg}{d\lambda }=K_2g(\sigma g),$$
(17)
where $`K_2`$ is a constant. Equation (17) ensures that $`g(t)=0`$ for any $`tt_0`$, provided that $`g(t_0)=0`$.
5. The other mechanism for changes in the threshold stress $`g`$ is associated with thermally induced healing of links between CRRs. We suppose that this process is similar to craze healing in glassy polymers, see  and the references therein. Because the healing process is driven by thermal fluctuations, its kinetics is analogous to that for the reformation process in a temporary network . This means that the rate of reformation (per unit time $`t`$) for links between CRRs is proportional to the number of broken links,

$$\frac{dg}{dt}=K_3(g_0g),$$
(18)
where $`K_3`$ is a constant.
6. In general, the parameters $`K_i`$ ($`i=1,2,3`$) depend on temperature $`T`$ and the loading history. To reduce the number of adjustable parameters in the model, we assume that the effect of these factors is rather weak and treat $`K_i`$ as material constants.

When $`\lambda `$ coincides with the macro-strain $`ϵ`$, Eqs. (16) to (18) are transformed into the nonlinear differential equations

$`{\displaystyle \frac{dϵ_\mathrm{p}}{dt}}=K_1(\sigma g){\displaystyle \frac{dϵ}{dt}},{\displaystyle \frac{dg}{dt}}=K_3(g_0g)K_2g(\sigma g){\displaystyle \frac{dϵ}{dt}}`$ (19)
with the initial conditions

$$ϵ_\mathrm{p}(0)=0,g(0)=g_0.$$
(20)
Given a loading program, $`ϵ(t)`$, Eqs. (2), (14), (15), (19) and (20) uniquely determine the average stress $`\sigma (t)`$. The constitutive equations are determined by four functions of temperature, $`E_0(T)`$, $`W(T)`$, $`\mathrm{\Sigma }(T)`$ and $`\mathrm{\Gamma }(T)`$, one function of temperature and strain rate, $`g_0(T,\dot{ϵ})`$, and three constants $`K_1`$, $`K_2`$ and $`K_3`$ (without loss of generality, the parameter $`\alpha `$ in Eq. (2) may be set to unity). The total number of adjustable parameters in the model is essentially less than that in conventional stress–strain relations in viscoelastoplasticity based on the overstress concept .

## 5 Comparison with experimental data

To verify the constitutive equations, we determine adjustable parameters by fitting observations in tensile relaxation tests and in tensile tests with constant strain rates. We begin with the standard isothermal relaxation test with the loading program

$$ϵ(t)=\{\begin{array}{cc}0,\hfill & t<0,\hfill \\ ϵ_0,\hfill & t>0,\hfill \end{array}$$
(21)
where $`ϵ_0`$ is a given strain (which is assumed not to exceed the yield strain). It follows from Eqs. (19) and (20) that

$$ϵ_\mathrm{p}(t)=0,g(t)=g_0(T,0).$$

Substituting these expressions and Eqs. (2), (15) and (21) into Eq. (14), we find that

$$E(T,t)=C(T)E_0(T)_0^{\mathrm{}}\mathrm{exp}\left[\left(\frac{(wW(T))^2}{2\mathrm{\Sigma }^2(T)}+\mathrm{\Gamma }(T)\mathrm{exp}(w)t\right)\right]𝑑w,$$

where

$$E(T,t)=\frac{\sigma (t)}{ϵ_0}$$

is the current Young modulus.

We begin with matching experimental data for a polyurethane resin ($`T_\mathrm{g}=80`$ C). A description of specimens and the experimental procedure can be found in . First, we fit observations in relaxation tests at various temperatures $`T`$. Given a parameter $`E_0`$, the quantities $`W`$, $`\mathrm{\Sigma }`$ and $`\mathrm{\Gamma }`$ are found by using the steepest-descent algorithm. Afterwards, the initial Young modulus $`E_0`$ is determined by the least-squares technique.

Figure 1 demonstrates excellent agreement between experimental data and results of numerical simulation. The parameters $`W`$, $`\mathrm{\Sigma }`$, $`E_0`$ and $`\mathrm{\Gamma }`$ are plotted versus the degree of supercooling $`\mathrm{\Delta }T=T_\mathrm{g}T`$ is Figures 2 and 3. These figures show that far below the glass transition temperature, the quantities $`W`$, $`\mathrm{\Sigma }`$, $`E_0`$ and $`\mathrm{\Gamma }`$ are fairly well approximated by the “linear” functions

$$W=a_0+a_1\mathrm{\Delta }T,\mathrm{\Sigma }=b_0+b_1\mathrm{\Delta }T,E_0=c_0+c_1\mathrm{\Delta }T,\mathrm{log}\mathrm{\Gamma }=d_0+d_1\mathrm{\Delta }T$$
(22)
with adjustable parameters $`a_i`$, $`b_i`$, $`c_i`$ and $`d_i`$. The values of these quantities at $`T=75`$ C, i.e. in the close vicinity of the glass transition temperature, deviate from dependences (22). This may be explained by the fact that at a very small degree of supercooling ($`\mathrm{\Delta }T=5`$ K), the relaxation test was carried out at the strain ($`ϵ=0.01`$) that exceeded the yield strain. As a result, experimental data (curve 4 in Figure 1) demonstrate a combined effect of viscoelastic and viscoplastic deformations. This issue has been previously discussed in .

The parameters $`W`$ and $`\mathrm{\Sigma }`$ increase with a decrease in temperature, which is in good agreement with an assumption about an increase in the ruggedness of the energy landscape with the growth of the degree of supercooling . The initial Young modulus $`E_0`$ decreases with temperature in accord with conventional observations for the effect of temperature on elastic moduli. Surprisingly, the relaxation rate $`\mathrm{\Gamma }`$ decreases with temperature. This conclusion does not, however, contradict the theory of thermally activated processes, because the relaxation rate $`\mathrm{\Gamma }`$ is defined \[see Eq. (3)\] as the product of the attempt rate $`\mathrm{\Gamma }_0`$ (which increases with temperature) by the factor $`\mathrm{exp}\left[\mathrm{\Omega }(T)\right]`$ that characterizes the ascent of the reference energy level at temperature $`T`$ with respect to that at the glass transition temperature.

We now approximate experimental data in a tensile test with a constant strain rate $`\dot{ϵ}_0`$,

$$ϵ(t)=\{\begin{array}{cc}0,\hfill & t<0,\hfill \\ \dot{ϵ}_0t,\hfill & t0.\hfill \end{array}$$
(23)
For this purpose, we integrate Eqs. (14), (15), (19) and (20) with the material parameters $`W`$, $`\mathrm{\Sigma }`$ and $`\mathrm{\Gamma }`$ determined in relaxation tests and find the parameters $`g_0`$ and $`K_i`$ which minimize deviations between results of numerical simulation and experimental data. Because the initial Young modulus $`E_0`$ found in relaxation tests underestimates stresses at the initial region of the stress–strain curve, the value of $`E_0`$ was found by fitting experimental data in the interval $`ϵ[0,0.02]`$.

First, we approximate the stress–strain curve at room temperature ($`T=25`$ C) obtained at the strain rate $`\dot{ϵ}_0=0.01`$ min<sup>-1</sup>. The quantities $`K_i`$ and $`g_0`$ are found by applying the steepest-descent procedure. Afterwards, we fix the parameters $`K_i`$ and match experimental data at other temperatures and other strain rates with the only adjustable parameter $`g_0`$. Figures 4 and 5 demonstrate good agreement between experimental data and results of numerical analysis. The initial threshold stress $`g_0`$ is plotted versus the strain rate $`\dot{ϵ}_0`$ in Figure 6. This figure reveals that the dependence $`g_0(\dot{ϵ})`$ is fairly well approximated by the function (conventionally used to describe the effect of strain rates on the yield stress)

$$g_0=\beta _0+\beta _1\mathrm{log}\dot{ϵ}$$
(24)
with adjustable parameters $`\beta _i`$.

We now repeat fitting experimental data for poly(methyl methacrylate) ($`T_\mathrm{g}=105`$ C) at room temperature. Because of the lack of observations in relaxation tests and in tests with constant strain rates for the same specimens, we use experimental data in relaxation tests exposed in  (the relaxation master curve corresponding to various aging times after quench from 165 C) and experimental data in tests with constant strain rates measured in . We begin with matching observations in tensile relaxation test (21) with the strain $`ϵ=0.005`$. Figure 7 demonstrates fair agreement between experimental data and results of numerical simulation. Using material parameters found in the relaxation test, we approximate observations in tests with constant strain rates. By analogy with the analysis of experimental data for polyurethane, we determine the coefficients $`K_i`$ by fitting data in a test with the strain rate $`\dot{ϵ}_0=0.01`$ s<sup>-1</sup>, fix their values, and match observations for other strain rates by using the only adjustable parameter $`g_0`$. Figure 8 shows excellent agreement between experimental data and results of numerical analysis. The dependence $`g_0(\dot{ϵ})`$ is depicted in Figure 6, which reveals the high level of accuracy of Eq. (24).

To assess the effect of temperature on the viscoelastoplastic response of poly(methyl methacrylate), we fit observations in relaxation tests (data are adopted from ) and in tests with a constant strain rate (measurements are taken from ) at various temperatures in the sub–$`T_\mathrm{g}`$ region. Figure 9 reveals good agreement between experimental data and results of numerical simulation. Because experimental data are available in a relatively small interval of time (3 decades), we reduce the number of adjustable parameters by setting $`W=0`$ (which implies that only three constants are employed to match observations). The functions $`\mathrm{\Sigma }(T)`$ and $`\mathrm{\Gamma }(T)`$ are plotted in Figure 10, which demonstrates that the parameter $`\mathrm{\Sigma }`$ increases with the degree of supercooling (in agreement with results presented in Figure 2). The rate of relaxation $`\mathrm{\Gamma }`$ decreases with $`\mathrm{\Delta }T`$, in agreement with the theory of thermally activated processes. It is worth noting that the parameter $`\mathrm{\Sigma }`$ vanishes (the energy landscape becomes homogeneous) at the critical temperature $`T_{\mathrm{cr}}=T_\mathrm{g}+4.7`$ K, which is quite close to the critical temperatures for other amorphous polymers, see . The initial Young modulus $`E_0`$ is plotted versus temperature $`T`$ in Figure 11. The dependence $`E_0(\mathrm{\Delta }T)`$ is correctly described by Eq. (22), where the coefficient $`c_i`$ take different values in the close vicinity of $`T_\mathrm{g}`$, $`\mathrm{\Delta }T<20`$ K, and far below the glass transition point. Observations in tests with constant strain rates are depicted in Figure 12 together with results of numerical simulation (the initial Young modulus $`E_0(T)`$ was taken directly from the data in relaxation tests). This figure also reveals fair agreement between experimental data and the model’s predictions. Material parameters $`g_0`$ and $`K_i`$ for polyurethane and poly(methyl methacrylate) are listed in Table 1 which shows that these quantities have the same order of magnitude for the two polymers.

## 6 Concluding remarks

Constitutive equations have been derived for uniaxial isothermal response of glassy polymers at small strains. An amorphous polymer is treated as an ensemble of CRRs trapped in their cages. At low stress levels, relaxing regions are connected one with another, which ensures that macro-strain in a specimen coincides with the average micro-strain in a CRR. When the average stress exceeds some threshold level, links between CRRs break, and relaxing regions can slide one with respect to another (which induced viscoplastic deformation at the micro-level). Simple kinetic equations are proposed for changes in the threshold stress and plastic strain. The stress–strain relations are verified using experimental data for a polyurethane resin and poly(methyl methacrylate) at various temperatures and strain rates. Fair agreement is established between experimental data and results of numerical simulation.

### Acknowledgement

This work was supported by the Israeli Ministry of Science through grant 1202–1–98.

## Figure legends

1. The Young modulus $`E`$ GPa versus time $`t`$ s for polyurethane at temperature $`T`$ C. Circles: experimental data . Solid lines: results of numerical simulation. Curve 1: $`T=25.0`$; curve 2: $`T=35.0`$; curve 3: $`T=50.0`$; curve 4: $`T=75.0`$
2. The dimensionless parameters $`W`$ (unfilled circles) and $`\mathrm{\Sigma }`$ (filled circles) versus the degree of supercooling $`\mathrm{\Delta }T`$ C for polyurethane. Circles: treatment of observations . Solid lines: approximation of the experimental data by Eq. (22). Curve 1: $`a_0=12.8947`$, $`a_1=0.7053`$; curve 2: $`b_0=9.4737`$, $`b_1=0.4263`$
3. The initial Young modulus $`E_0`$ GPa (unfilled circles) and the relaxation rate $`\mathrm{\Gamma }`$ s<sup>-1</sup> (filled circles) versus the degree of supercooling $`\mathrm{\Delta }T`$ C for polyurethane. Circles: treatment of observations . Solid lines: approximation of the experimental data by Eq. (22). Curve 1: $`c_0=1.8221`$, $`c_1=0.0100`$; curve 2: $`d_0=1.9310`$, $`d_1=0.0571`$
4. Stress $`\sigma `$ MPa versus strain $`ϵ`$ for polyurethane loaded at temperature $`T`$ C with the strain rate $`\dot{ϵ}_0=0.01`$ min<sup>-1</sup>. Circles: experimental data . Solid lines: results of numerical simulation. Curve 1: $`T=25.0`$; curve 2: $`T=50.0`$
5. Stress $`\sigma `$ MPa versus strain $`ϵ`$ for polyurethane loaded at $`T=25`$ C with the strain rate $`\dot{ϵ}_0`$ min<sup>-1</sup>. Circles: experimental data . Solid lines: results of numerical simulation. Curve 1: $`\dot{ϵ}_0=0.1`$; curve 2: $`\dot{ϵ}_0=0.01`$; curve 3: $`\dot{ϵ}_0=0.005`$
6. The initial threshold stress $`g_0`$ versus the rate of strain $`\dot{ϵ}_0`$ min<sup>-1</sup> at $`T=25`$ C. Circles: treatment of observations for a polyurethane resin  and poly(methyl methacrylate) . Solid line: approximation of the experimental data by Eq. (24). Curve 1: PU, $`a_0=88.096`$ and $`a_1=13.448`$; curve 2: PMMA, $`a_0=97.922`$ and $`a_1=20.176`$
7. The Young modulus $`E`$ GPa versus time $`t`$ s for poly(methyl methacrylate) at $`T=25`$ C. Circles: experimental data . Solid line: results of numerical simulation with $`W_0=12.4`$, $`\mathrm{\Sigma }_0=14.8`$, $`E_0=2.0442`$ GPa and $`\mathrm{\Gamma }=0.05`$ s<sup>-1</sup>
8. Stress $`\sigma `$ MPa versus strain $`ϵ`$ for poly(methyl methacrylate) loaded at $`T=25`$ C with the strain rate $`\dot{ϵ}_0`$ s<sup>-1</sup>. Circles: experimental data . Solid lines: results of numerical simulation. Curve 1: $`\dot{ϵ}_0=10^2`$; curve 2: $`\dot{ϵ}_0=5\times 10^3`$; curve 3: $`\dot{ϵ}_0=10^3`$; curve 4: $`\dot{ϵ}_0=5\times 10^4`$; curve 5: $`\dot{ϵ}_0=10^4`$
9. The Young modulus $`E`$ GPa versus time $`t`$ s for poly(methyl methacrylate) at temperature $`T`$ C. Circles: experimental data . Solid lines: predictions of the model. Curve 1: $`T=50`$; curve 2: $`T=75`$; curve 3: $`T=85`$; curve 4: $`T=90`$; curve 5: $`T=100`$
10. The dimensionless parameter $`\mathrm{\Sigma }`$ (unfilled circles) and the rate of relaxation $`\mathrm{\Gamma }`$ s<sup>-1</sup> (filled circles) versus the degree of supercooling $`T`$ C for poly(methyl methacrylate). Circles: treatment of observations . Solid lines: approximation of the experimental data by Eq. (22). Curve 1: $`b_0=3.4931`$, $`b_1=0.7483`$; curve 2: $`d_0=1.0853`$, $`d_1=0.0564`$
11. The initial Young modulus $`E_0`$ GPa versus the degree of supercooling $`\mathrm{\Delta }T`$ C for poly(methyl methacrylate). Circles: treatment of observations . Solid lines: approximation of the experimental data by Eq. (22). Curve 1: $`c_0=0.3217`$, $`c_1=0.0504`$; curve 2: $`c_0=1.1763`$, $`c_1=0.0069`$
12. Stress $`\sigma `$ MPa versus strain $`ϵ`$ for poly(methyl methacrylate) loaded at temperature $`T`$ C with the strain rate $`\dot{ϵ}_0=0.1`$ min<sup>-1</sup>. Circles: experimental data . Solid lines: results of numerical simulation. Curve 1: $`T=50`$; curve 2: $`T=75`$


text:
# Combinatorial formula for Macdonald polynomials, Bethe Ansatz, and generic Macdonald polynomials

## 1 Introduction

### 1.1 Interpolation Macdonald polynomials and combinatorial formula

#### 1.1.1 The polynomials $`I_\mu `$

Consider the symmetric polynomials

$$I_\mu (x_1,\mathrm{},x_n;q,t,s)(q,t,s)[x_1,\mathrm{},x_n]^{S(n)},$$

where $`\mu `$ is a partition with at most $`n`$ parts, satisfying the following interpolation condition: for any partition $`\lambda `$ such that $`\mu \lambda `$

$$I_\mu (𝝀)=0,𝝀=([1,\lambda _1],\mathrm{},[n,\lambda _n]),$$
(1.1)
where

$$[i,j]=\frac{sq^{j+1}}{t^{i+1}}+\frac{t^{i+1}}{sq^{j+1}}.$$

Together with the condition that the degree of $`I_\mu `$ is at most $`|\mu |`$ this determines $`I_\mu `$ uniquely up to a constant factor. These polynomials $`I_\mu `$ were introduced and studied in ; they specialize to interpolation polynomials studied by Knop, Olshanski, Sahi, and the author in a series of papers, see the References. We will call the polynomials $`I_\mu `$ the interpolation Macdonald polynomials.

#### 1.1.2 Combinatorial formula

The polynomials $`I_\mu `$ are very distinguished multivariate special functions with a large number of deep properties and important applications (in particular, to the better known orthogonal Macdonald polynomials). Most of their properties can be quite easily deduced from the following explicit formula for these polynomials which is known as the combinatorial formula.

Consider the diagram of the partition $`\mu `$ and a function

$$f:\mathrm{}\{1,\mathrm{},n\}$$

from the squares of this diagram to integers. The function $`f`$ is called a *reverse tableau* if its values weakly decrease along the rows and strictly decrease along the columns of $`\mu `$. We have the following formula

$$I_\mu =\underset{\text{reverse tableux }f}{}\mathrm{\Psi }_f\underset{\mathrm{}\mu }{}\left(x_{f(\mathrm{})}\frac{sq^{\mathrm{col}(\mathrm{})}}{t^{f(\mathrm{})+\mathrm{row}(\mathrm{})}}\frac{t^{f(\mathrm{})+\mathrm{row}(\mathrm{})}}{sq^{\mathrm{col}(\mathrm{})}}\right),$$
(1.2)
where $`\mathrm{col}(\mathrm{})`$ and $`\mathrm{row}(\mathrm{})`$ denote the the column and row numbers a square $`\mathrm{}\mu `$ and $`\mathrm{\Psi }_f`$ is a certain weight of the tableau $`f`$ which will be specified below. It is the same weight as appears in the combinatorial formula for the ordinary Macdonald polynomials, which makes it clear that the ordinary Macdonald polynomial is the top degree term of $`I_\mu `$.

#### 1.1.3 Direct proof of the combinatorial formula

One of the main results of this note is a proof of the combinatorial formula (1.2) which does not use any properties of $`I_\mu `$ except for their definition. We recall that a great deal of nontrivial properties of $`I_\mu `$ were used in  in the proof of (1.2). Now many of these properties can now be without difficulty deduced from (1.2) without falling into a vicious circle.

It is obvious that the right-hand side of (1.2) is a polynomial of degree $`|\mu |`$ and it is also easy to check that it satisfies the vanishing condition (1.1), see for example Lemma 4.1 in . What remains is the nontrivial task of checking that this polynomial is symmetric in $`x_1,\mathrm{},x_n`$.

#### 1.1.4 How we prove the symmetry

Our way of verifying the symmetry in (1.2) will be the following. We introduce certain polynomials

$$I_U(x)(u_1,\mathrm{},u_d,q,t,s)[x_1,\mathrm{},x_n]$$

of degree $`d`$ in $`x`$. This polynomials have the property that for any $`\mu `$ such that $`|\mu |=d`$ one can tune the parameters $`\{u_i\}`$ so that to make $`I_U`$ go into the right-hand side of (1.2). Because of this property, we call the polynomials $`I_U`$ the *generic Macdonald polynomials*.

The additional freedom which comes with the parameters $`\{u_i\}`$ makes it easy to check that the polynomials $`I_U(x)`$ are symmetric. This is done in Section 2. After that, in Section 3 we show how to specialize the polynomials $`I_U`$ to polynomials in the right-hand side of (1.2) which, in particular, completes our new proof of (1.2).

### 1.2 Generic Macdonald polynomials

#### 1.2.1 Shifted Schur functions and Quantum Immanants

The polynomials $`I_U`$ are not only a convenient technical tool but also an interesting object of study in their own right.

In order to better motivate their definition, we begin with the special case when $`q=t1`$ and $`s\mathrm{}`$. In this limit, the polynomials $`I_\mu `$ become (after a change of variables) the shifted Schur functions $`s_\mu ^{}`$, see , for which the combinatorial formula is

$$s_\mu ^{}(x)=\underset{\text{reverse tableux }f}{}\underset{\mathrm{}\mu }{}\left(x_{f(\mathrm{})}c(\mathrm{})\right),$$
(1.3)
where

$$c(\mathrm{})=\mathrm{col}(\mathrm{})\mathrm{row}(\mathrm{})$$

denotes the *content* of a square $`\mathrm{}\mu `$ .

The functions $`s_\mu ^{}`$ have a very nice and important representation-theoretic interpretations as the image under the Harish-Chandra homomorphism of a distinguished linear basis of the center of the universal enveloping algebra $`𝒰(𝔤𝔩_n)`$. The corresponding central elements are known as the *quantum immanants* and denoted by $`𝕊_\mu `$.

Explicit formulas for quantum immanants were obtained in , see also . These formulas can be viewed as a noncommutative analog, or quantization, of the combinatorial formula (1.3), see for example Section 3.7 of . We recall from  the following construction of $`𝕊_\mu `$ which was motivated by representation theory of the Yangian $`Y(𝔤𝔩_n)`$.

Consider the algebra of matrices with entries in $`𝒰(𝔤𝔩_n)`$. Let $`E=(E_{ij})`$ be the matrix formed by the standard basis elements of $`𝔤𝔩_n`$. Denote $`|\mu |`$ by $`d`$ and consider the following expression

$$\mathrm{tr}(Eu_1)(Eu_2)\mathrm{}(Eu_d)\stackrel{}{\underset{i,j}{}}𝖱_{ij}(u_iu_j),$$
(1.4)
where

$$𝖱_{ij}(u)=1\frac{(ij)}{u}(u)S(d)$$

is the rational $`R`$-matrix, the ordered product in (1.4) ranges over all pairs $`1i<jd`$ ordered lexicographically, the symmetric group $`S(d)`$ acts on the $`d`$-fold tensor product by the usual permutation of indices, and the trace means, as usual, the sum of the diagonal matrix elements.

The expression (1.4) is an element of

$$𝒰(𝔤𝔩_n)(u_1,\mathrm{},u_d).$$

It is explained in  how (1.4) turns into $`𝕊_\mu `$ when the parameters $`\{u_i\}`$ approach, in a certain special way, the contents of the diagram $`\mu `$. In this limit, the product of $`R`$-matrices in (1.4) turns into a projection onto a certain specific vector in the irreducible representation of $`S(d)`$ corresponding to $`\mu `$.

#### 1.2.2 Formula for generic Macdonald polynomials

The definition of the polynomials $`I_U`$ is our attempt to keep as much as possible from (1.4) in the case of general $`q`$ and $`t`$. This general case has two main features. On the one hand, in the absence of a simple structure to replace $`𝒰(𝔤𝔩_n)`$ for the general $`q`$ and $`t`$, we do not go over the Harish-Chandra bridge and stay entirely within the commutative world of polynomials. On the other hand, the additional flexibility provided by parameters $`q`$ and $`t`$ allows us to work with polynomial in a way very similar to what was done in the noncommutative world of $`𝒰(𝔤𝔩_n)`$.

As a commutative replacement for the $`R`$-matrix $`𝖱(u)`$, we introduce the following function

$$\rho (u)=\frac{(1qu)(1tu/q)}{(1u)(1tu)}$$

and define the polynomial $`I_U`$ to be the following analog of (1.4)

$$I_U(x_1,\mathrm{},x_n)=\underset{i_1,\mathrm{},i_d=1}{\overset{n}{}}\underset{k=1}{\overset{d}{}}\left(x_{i_k}+\frac{u_k}{t^{i_k}}+\frac{t^{i_k}}{u_k}\right)\underset{i_k<i_l}{}\rho (u_k/u_l),$$
(1.5)
where the summation replaces the trace, first product replaces the tensor product, and the second product replaces the product of $`R`$-matrices.

Of course, the general structure of the formula (1.5) is a typical form of a Bethe eigenfunction.

#### 1.2.3 Properties of generic Macdonald polynomials

As already mentioned, in Theorem 1 below we prove that polynomials $`I_U`$ are symmetric in $`x_1,\mathrm{},x_n`$. The proof of the symmetry is elementary and based on the study of the singularities of $`I_U`$ in parameters $`\{u_i\}`$.

In Section 3 we show that as the parameters $`\{u_i\}`$ approach the $`(q,t)`$-analogs of the contents of a diagram $`\mu `$, that is, as

$$\{u_i\}\left\{\mathrm{const}q^{\mathrm{col}(\mathrm{})}t^{\mathrm{row}(\mathrm{})}\right\}_\mathrm{}\mu $$
(1.6)
the generic Macdonald polynomial becomes the interpolation Macdonald polynomial labeled by $`\mu `$, see Theorem 2. The limit (1.6) has to be taken in a certain special way which is parallel to what one does to obtain $`𝕊_\mu `$ as a limit of (1.4).

Finally, we mention an important but potentially difficult open problem which is to expand the generic polynomial $`I_U`$ in terms of the polynomials $`I_\mu `$.

## 2 The polynomials $`I_U(X)`$

### 2.1 Definition

Let $`X=\{x_1,\mathrm{},x_n\}`$ and $`U=\{u_1,\mathrm{},u_d\}`$ be two finite sets of variables. Define a polynomial $`I_U(x)`$ of degree $`d=|U|`$ in the variables $`X`$ with coefficients in rational functions in $`U`$ as follows.

Introduce the following function

$$\rho (v)=\frac{(1qv)(1tv/q)}{(1v)(1tv)},$$

where $`q`$ and $`t`$ are parameters. Given a function $`f`$

$$f:\{1,\mathrm{},d\}\{1,\mathrm{},n\}$$

set, by definition,

$$R_f=\underset{f(i)<f(j)}{}\rho (u_i/u_j),$$

where the product is over all pairs $`i,j`$ in $`\{1,\mathrm{},d\}`$ such that $`f(i)<f(j)`$. The polynomial $`I_U(x)`$ is defined by the following formula

$$I_U(X)=\underset{f}{}R_f\underset{i=1}{\overset{d}{}}\left(x_{f(i)}+\frac{u_i}{t^{f(i)}}+\frac{t^{f(i)}}{u_i}\right),$$
(2.1)
where the summation is over all $`n^d`$ possible functions $`f`$. It is clear that the definition (2.1) is just another way of writing the formula (1.5) from the Introduction. We call these polynomials $`I_U`$ the *generic Macdonald polynomials*.

From definition of $`I_U(X)`$, the following decomposition property of this polynomial is obvious. Fix any $`k=1,\mathrm{},n`$ and set $`X^{}=\{x_1,\mathrm{},x_k\}`$. Then

$$I_U(X)=\underset{U^{}U}{}I_U^{}(X^{})I_{UU^{}}(XX^{})\underset{u_iU^{},u_jUU^{}}{}\rho (u_i/u_j),$$
(2.2)
where the summation is over all subsets $`U^{}U`$.

### 2.2 Symmetry

Since no ordering on $`U`$ was used, the polynomial $`I_U(X)`$ is obviously invariant under permutations of the $`u_i`$’s. Our main result about the polynomials $`I_U(X)`$ is that it is also invariant under permutations of the $`x_i`$’s.

###### Theorem 1.

The polynomial $`I_U(X)`$ is symmetric in $`x_1,\mathrm{},x_n`$.

In the proof, we shall need some elementary properties of the function $`\rho (v)`$ which we collect in the following

###### Lemma 1.

We have

$`\rho (v)`$ $`=\rho \left({\displaystyle \frac{1}{tv}}\right),`$ (2.3)
$`\rho (v)`$ $`=1+{\displaystyle \frac{(q1)(qt)}{q}}v+O\left(v^2\right),v0,`$ (2.4)
$`\rho (v)`$ $`=1+{\displaystyle \frac{(q1)(qt)}{qt}}{\displaystyle \frac{1}{v}}+O\left({\displaystyle \frac{1}{v^2}}\right),v\mathrm{}.`$ (2.5)
###### Proof of Theorem 1.

It suffices to check that $`I_U(X)`$ is invariant under a transposition of two adjacent $`x_i`$’s. By the decomposition property (2.2), this reduces to showing that $`I_U(x_1,x_2)`$ is symmetric in $`x_1`$ and $`x_2`$, identically in $`u_1,\mathrm{},u_d`$ for any $`d`$.

Let us single out one of the $`u_i`$’s and write

$$g(u_1)=I_U(x_1,x_2)I_U(x_2,x_1),$$

where $`x_1`$, $`x_2`$, and the rest of the $`u_i`$’s are considered as parameters. Our goal is to show that $`g=0`$ identically.

The function $`g`$ is a rational function of $`u_1`$ with at most first order poles at the following points

$$u_1\{0,\mathrm{},u_i,t^{\pm 1}u_i\},i=2,\mathrm{},d.$$

First we show that, in fact, this function is regular everywhere. By symmetry, it suffices to consider the points $`\{0,\mathrm{},u_2,t^{\pm 1}u_2\}`$.

Observe that on the divisor $`u_1=u_2`$ the function $`I_U(x_1,x_2)`$ itself is regular. Indeed, a function which is symmetric in $`u_1`$ and $`u_2`$ cannot have a pole of exact order one on the diagonal $`u_1=u_2`$.

Next, consider the divisor $`u_1=t^1u_2`$. Only those functions $`f`$ which satisfy

$$f(1)=1,f(2)=2$$

contribute to the pole of $`I_U(x_1,x_2)`$ at $`u_1=t^1u_2`$. For such function $`f`$ and any $`i=3,\mathrm{},d`$ we have either $`f(i)=f(1)<f(2)`$ or $`f(1)<f(2)=f(i)`$. The condition $`u_1=t^1u_2`$ and (2.3) yield that

$$\rho \left(\frac{u_i}{u_2}\right)=\rho \left(\frac{u_1}{u_i}\right).$$

Therefore

$$R_f=R_{f|_{\{3,\mathrm{},d\}}}\underset{i=2}{\overset{d}{}}\rho \left(\frac{u_1}{u_i}\right),$$

where $`f|_{\{3,\mathrm{},d\}}`$ denotes the restriction of $`f`$ to $`\{3,\mathrm{},d\}`$. It follows that the residue of $`I_U(x_1,x_2)`$ at $`u_1=t^1u_2`$ is proportional to

$$\left(x_1+\frac{u_1}{t}+\frac{t}{u_1}\right)\left(x_2+\frac{u_2}{t^2}+\frac{t^2}{u_2}\right)I_{\{u_3,\mathrm{},u_d\}}(x_1,x_2),$$

which by the condition $`u_1=t^1u_2`$ and induction on the number of $`u_i`$’s is symmetric in $`x_1`$ and $`x_2`$.

In other words, $`g(u_1)`$ is regular at $`u_1=t^1u_2`$. By the symmetry between $`u_1`$ and $`u_2`$, it is also regular at $`u_1=tu_2`$.

Now consider the point $`u_1=0`$. Since for any function $`f`$ we either have $`f(1)=1`$ or $`f(1)=2`$, it follows from the definition of $`I_U(x_1,x_2)`$ that

$$\begin{array}{c}I_U(x_1,x_2)=\underset{f^{}}{}R_f^{}\mathrm{\Pi }_f^{}[(x_1+\frac{u_1}{t}+\frac{t}{u_1})\underset{f^{}(i)=2}{}\rho \left(\frac{u_1}{u_i}\right)+\hfill \\ \hfill (x_2+\frac{u_1}{t^2}+\frac{t^2}{u_1})\underset{f^{}(i)=1}{}\rho \left(\frac{u_i}{u_1}\right)],\end{array}$$
(2.6)
where the summation is over all possible function

$$f^{}:\{2,\mathrm{},d\}\{1,2\},$$

and where we use the following abbreviation

$$\mathrm{\Pi }_f^{}=\underset{i=2}{\overset{d}{}}\left(x_{f^{}(i)}+\frac{u_i}{t^{f^{}(i)}}+\frac{t^{f^{}(i)}}{u_i}\right).$$

From (2.4) we have

$$\begin{array}{c}\left(x_1+\frac{u_1}{t}+\frac{t}{u_1}\right)\underset{f^{}(i)=2}{}\rho \left(\frac{u_1}{u_i}\right)=\hfill \\ \hfill \frac{t}{u_1}+x_1+\frac{t(q1)(qt)}{q}\underset{f^{}(i)=2}{}\frac{1}{u_i}+O(u_1),u_10.\end{array}$$

Similarly, from (2.5) we obtain

$$\begin{array}{c}\left(x_2+\frac{u_1}{t^2}+\frac{t^2}{u_1}\right)\underset{f^{}(i)=1}{}\rho \left(\frac{u_i}{u_1}\right)=\hfill \\ \hfill \frac{t^2}{u_1}+x_2+\frac{t(q1)(qt)}{q}\underset{f^{}(i)=1}{}\frac{1}{u_i}+O(u_1),u_10.\end{array}$$

Therefore,

$$\begin{array}{c}I_U(x_1,x_2)=\hfill \\ \hfill \left(\frac{t+t^2}{u_1}+x_1+x_2+\frac{t(q1)(qt)}{q}\underset{i=2}{\overset{d}{}}\frac{1}{u_i}\right)I_{\{u_2,\mathrm{},u_d\}}(x_1,x_2)+O(u_1),\end{array}$$

as $`u_10`$, which means that both the $`u_1^1`$ and $`u_1^0`$ terms are symmetric in $`x_1`$ and $`x_2`$. In other words, not only is $`g(u_1)`$ regular at $`u_1=0`$ but it also vanishes at $`u_1=0`$. Similarly, $`g(u_1)`$ is regular at $`\mathrm{}`$ and thus, as a function regular everywhere and vanishing at one point, $`g`$ is zero identically. ∎

## 3 Specialization to interpolation Macdonald polynomials

### 3.1 Limit transition

Let $`\lambda `$ be the diagram of a partition of $`d`$. The diagram $`\lambda `$ has $`d`$ squares and it will be convenient to consider the set $`U`$ to be indexed by the squares of $`\lambda `$ rather than integers $`\{1,\mathrm{},d\}`$. Denote by $`I_\lambda (X;q,t,s,r)`$ the image of $`I_U(X)`$ under the following specialization of the variables $`U`$

$$u_{\mathrm{}}=sq^{\mathrm{col}(\mathrm{})}r^{\mathrm{row}(\mathrm{})},\mathrm{}\lambda .$$
(3.1)
Here $`s`$ and $`r`$ are parameters, $`\mathrm{}\lambda `$ is a square in the diagram $`\lambda `$, and $`\mathrm{col}(\mathrm{})`$ and $`\mathrm{row}(\mathrm{})`$ are the column and row numbers of $`\mathrm{}`$, respectively. Also, the functions $`f`$ will now be functions from the diagram $`\lambda `$ to $`\{1,\mathrm{},n\}`$. Such functions are known in combinatorics as *tableaux* on $`\lambda `$.

Let $`R_f(\lambda ;q,t,r)`$ be the image of $`R_f`$ under the specialization (3.1). Because only the ratios of the $`u`$’s enter the formula for $`R_f`$, this specialization does not depend on $`s`$. This image is nontrivial only for some special $`f`$’s as the following proposition shows:

###### Proposition 1.

We have

$$R_f(\lambda ;q,t,r)=0$$

unless $`f`$ is row decreasing, that is, unless the values of $`f`$ weakly decrease inside the rows.

###### Proof.

Suppose $`f`$ is not row decreasing. Then there exist two squares $`\mathrm{}`$ and $`\mathrm{}_{\text{left}}`$ in $`\lambda `$ such that $`\mathrm{}_{\text{left}}`$ is just left of $`\mathrm{}`$ and

$$f(\mathrm{}_{\text{left}})<f(\mathrm{}).$$

In this case, $`R_f(\lambda ;q,t,r)`$ has the factor of

$$\rho \left(\frac{u_{\mathrm{}_{\text{left}}}}{u_{\mathrm{}}}\right)=\rho \left(\frac{1}{q}\right)=0,$$

and hence $`R_f(\lambda ;q,t,r)=0`$. ∎

The main result of this Section is the following:

###### Theorem 2.

We have

$$I_\lambda (X;q,t,s)\underset{rt^1}{lim}(1rt)^{\mathrm{}(\lambda )1}I_\lambda (X;q,t,s,r),$$
(3.2)
where $`I_\lambda (X;q,t,s)`$ is the interpolation Macdonald polynomial corresponding to the partition $`\lambda `$ and the proportionality constant lies in $`(q,t)`$.

Theorem 2 will be established by comparing the limit in (3.2) with the right-hand side of (1.2), which in view of the symmetry of the $`I_U`$ established above, simultaneously proves (3.2) and the combinatorial formula.

First, we check that only those $`f`$ which are reverse tableaux contribute to the limit (3.2). Then, in the next subsection, we shall check that for such functions $`f`$ the weights

$$R_f(\lambda ;q,t)=\underset{rt^1}{lim}(1rt)^{\mathrm{}(\lambda )1}R_f(\lambda ;q,t,r)$$
(3.3)
are proportional to the weights $`\mathrm{\Psi }_f`$ in the combinatorial formula (1.2).

###### Proposition 2.

We have

$$R_f(\lambda ;q,t)=0$$

unless $`f`$ is a reverse tableaux on $`\lambda `$. If $`f`$ is a reverse tableaux then $`R_f(\lambda ;q,t)`$ is finite and nonzero.

###### Proof of Proposition 2.

Recall that $`\rho (v)`$ has two poles $`v=1,t^1`$ and two zeros $`v=q^1,qt^1`$. The pole $`v=1`$ is not an issue in limit (3.3) and the zero $`v=q^1`$ has been already accounted for in Proposition 1. The pole $`v=t^1`$ means that

$$\rho \left(\frac{u_{\mathrm{}}}{u_{\mathrm{}_{\text{up}}}}\right)\mathrm{},r\frac{1}{t},$$

where $`\mathrm{}_{\text{up}}`$ is the square right on top of the square $`\mathrm{}`$. This factor is present in $`R_f(\lambda ;q,t,r)`$ if

$$f(\mathrm{})<f(\mathrm{}_{\text{up}}).$$

Similarly, the zero $`v=qt^1`$ means that

$$\rho \left(\frac{u_{\mathrm{}}}{u_{\mathrm{}_{\text{up\&left}}}}\right)0,r\frac{1}{t},$$

where $`u_{\mathrm{}_{\text{up\&left}}}`$ is the square to the left of $`\mathrm{}_{\text{up}}`$. This factor enters $`R_f(\lambda ;q,t,r)`$ if

$$f(\mathrm{})<f(\mathrm{}_{\text{up\&left}}).$$

Let $`\mathrm{ord}_f`$ be the order of the pole of $`R_f(\lambda ;q,t,r)`$ at $`r=t^1`$. We will show that

$$\mathrm{ord}_f\mathrm{}(\lambda )1$$
(3.4)
and that this maximum is reached precisely for reverse tableaux. We have

$$\mathrm{ord}_f=\mathrm{\#}\{\mathrm{},f(\mathrm{})<f(\mathrm{}_{\text{up}})\}\mathrm{\#}\{\mathrm{},f(\mathrm{})<f(\mathrm{}_{\text{up\&left}})\}.$$
(3.5)
The contribution of any square $`\mathrm{}\lambda `$ to (3.5) is $`0`$ or $`\pm 1`$.

If the square $`\mathrm{}`$ is not in the first column of $`\lambda `$ then its contribution to (3.5) is $`0`$. Indeed, if $`f(\mathrm{})<f(\mathrm{}_{\text{up}})`$ then since $`f`$ is row decreasing we also have

$$f(\mathrm{})<f(\mathrm{}_{\text{up}})f(\mathrm{}_{\text{up\&left}}).$$

That is, only the squares in the first column can make positive contribution to (3.5) which proves (3.4). It is also clear that if $`f`$ is a reverse tableaux then $`\mathrm{ord}_f=\mathrm{}(\lambda )1`$.

Now suppose that $`f`$ is not a reverse tableaux. In order to prove that

$$\mathrm{ord}_f<\mathrm{}(\lambda )1$$

it suffices to find one square whose contribution to $`\mathrm{ord}_f`$ is negative. By assumption, there exists a square $`\mathrm{}`$ such that $`f(\mathrm{})f(\mathrm{}_{\text{up}})`$. Additionally, we can assume that such a $`\mathrm{}`$ is minimal in the sense that $`f(\mathrm{}_{\text{left}})<f(\mathrm{}_{\text{up\&left}})`$. Then since $`f`$ is row decreasing we conclude that $`f(\mathrm{})f(\mathrm{}_{\text{left}})<f(\mathrm{}_{\text{up\&left}})`$ which means that the contribution of this square $`\mathrm{}`$ to (3.5) equals $`1`$. It follows that $`\mathrm{ord}_f<\mathrm{}(\lambda )1`$. This concludes the proof. ∎

### 3.2 Computation of $`R_f(\lambda ;q,t)`$

#### 3.2.1 The map $`𝖫`$

The weights $`R_f(\lambda ;q,t)`$ are products of a large number of factors of the form $`(1q^kt^l)`$ where $`k,l`$. We will treat such factors as single indivisible objects, ignoring the fact that $`(1q^kt^l)`$ is reducible if $`\mathrm{gcd}(k,l)>1`$.

Therefore, it will be convenient to switch, following Macdonald, from the multiplicative to the additive notation as follows. Introduce a map $`𝖫`$ from the free Abelian group (written multiplicatively) generated by the symbols $`(1a)`$ to the free Abelian group (written additively) generated by symbols $`a`$ which is defined on generators by

$$𝖫((1a))=a.$$

The map $`𝖫`$ is also a very convenient way to deal with zeros and poles. If in an expression $`A(z)`$ depending on a parameter $`z`$

$$A(z)=\underset{i}{}(1a_i(z))^{\pm 1}$$

$`m_+`$ parentheses in the numerator and $`m_{}`$ parenthesis in the denominator vanish at a certain point $`z=z_0`$ then $`𝖫(A(z))`$ will have a summand of $`m_+m_{}`$ at $`z=z_0`$.

We agree that

$$𝖫^1\left(\frac{x}{1q}\right)=\underset{i=0}{\overset{\mathrm{}}{}}(1q^ix),$$

which converges as a formal series in $`q`$ or else converges in the usual analytic sense if $`|q|<1`$. Normally, we will only encounter such linear combinations of the fractions $`\frac{x}{1q}`$ which are, in fact, polynomials.

Taking into consideration the relation $`(1a)=a(1a^1)`$ we see that it is permissible to make the following transformation

$$\pm a_i\pm a_i^1$$
(3.6)
provided $`(a_i)^{\pm 1}=1`$, where the choice of signs is the same as in (3.6).

Finally, observe that

$`𝖫(\rho (x))=x{\displaystyle \frac{(q1)(qt)}{q}},`$ (3.7)
$`𝖫(\rho (x^1))=x{\displaystyle \frac{(q1)(qt)}{qt}}.`$ (3.8)
These two formulas are related by the transformation (3.6).

#### 3.2.2 Combinatorial formula for interpolation Macdonald polynomials

The combinatorial formula for the interpolation Macdonald polynomials  expresses the polynomial corresponding to the partition $`\lambda `$ as a sum over all tableaux $`f`$ on $`\lambda `$ as follows

$$I_\mu =\underset{\text{reverse tableux }f}{}\mathrm{\Psi }_f\underset{\mathrm{}\lambda }{}\left(x_{f(\mathrm{})}\frac{sq^{\mathrm{col}(\mathrm{})}}{t^{f(\mathrm{})+\mathrm{row}(\mathrm{})}}\frac{t^{f(\mathrm{})+\mathrm{row}(\mathrm{})}}{sq^{\mathrm{col}(\mathrm{})}}\right),$$
(3.9)
Here $`\mathrm{\Psi }_f`$ are a certain weight of associated to $`f`$ which will be defined momentarily. Note that (3.9) differs by a change of variables from the formula established in .

Recall that a reverse tableaux on $`\lambda `$ with entries in $`\{1,\mathrm{},n\}`$ can be encoded as a sequence of diagrams

$$\lambda =\lambda _0\lambda _1\lambda _2\mathrm{}\lambda _n=\mathrm{},$$
(3.10)
such that each skew shape $`\lambda _k/\lambda _{k+1}`$ is a horizontal strip. This encoding is simply the following:

$$\lambda _k=f^1(\{k+1,\mathrm{},n\}).$$

By definition,

$$\mathrm{\Psi }_f=\underset{k=0}{\overset{n1}{}}\psi _{\lambda _k/\lambda _{k+1}},$$

where (see Example 2(b) in Section VI.7 of )

$$𝖫(\psi _{\lambda /\mu })=\frac{tq}{1q}\underset{1ij\mathrm{}(\mu )}{}\left(q^{\mu _i\mu _j}q^{\lambda _i\mu _j}q^{\mu _i\lambda _{j+1}}+q^{\lambda _i\lambda _{j+1}}\right)t^{ji}.$$

One can check that this is in fact a polynomial in $`q`$ and $`t`$.

### 3.3 The weights $`R_f(\lambda ;q,t)`$

It is clear from their construction that the weights $`R_f(\lambda ;q,t)`$ factor similarly to the factorization of $`\psi _{\lambda /\mu }`$

$$R_f(\lambda ;q,t)=\underset{k=0}{\overset{n1}{}}\rho _{\lambda _k/\lambda _{k+1}},$$

where

$$\begin{array}{c}𝖫(\rho _{\lambda /\mu })=\hfill \\ \hfill \frac{(q1)(qt)}{q}\underset{\mathrm{}\mu ,\lambda /\mu }{}q^{\mathrm{col}()\mathrm{col}(\mathrm{})}t^{\mathrm{row}(\mathrm{})\mathrm{row}()}+\mathrm{}(\lambda )\mathrm{}(\mu ).\end{array}$$
(3.11)
Here the number $`\mathrm{}(\lambda )\mathrm{}(\mu )\{0,1\}`$ is precisely the compensation for the singularity of $`R_f(\lambda ;q,t,r)`$ as $`rt^1`$.

###### Proposition 3.

The ratio $`R_f(\lambda ;q,t)/\mathrm{\Psi }_f`$ depends only on the diagram $`\lambda `$ and not on the particular choice of a tableau $`f`$ on $`\lambda `$.

It is clear that this proposition is all what remains to prove in order to complete proof of Theorem 2.

###### Proof.

Let us split the sum in (3.11) in two

$$𝖫(\rho _{\lambda /\mu })=\mathrm{\Sigma }_++\mathrm{\Sigma }_{},$$

where $`\mathrm{\Sigma }_+`$ and $`\mathrm{\Sigma }_{}`$ contains summands with nonnegative and negative number $`\mathrm{row}(\mathrm{})\mathrm{row}()`$, respectively.

Using the identity

$$\underset{k=a}{\overset{b}{}}\underset{l=c}{\overset{d}{}}q^{kl}=\frac{q}{(1q)^2}\left(q^{ac}+q^{bd}q^{ad1}q^{bc+1}\right)$$

to perform the summation along the rows, we compute:

$$\mathrm{\Sigma }_+=\frac{qt}{1q}\underset{ij\mathrm{}(\mu )}{}\left(q^{\lambda _i\mu _j}+q^{\mu _i}q^{\lambda _i}q^{\mu _i\mu _j}\right)t^{ji}.$$

Similarly, we compute $`\mathrm{\Sigma }_{}`$ using the formula (3.8) instead of (3.7) and we find that

$$\mathrm{\Sigma }_{}=\frac{qt}{1q}\underset{ij\mathrm{}(\mu )}{}\left(q^{\mu _i\lambda _{j+1}}+q^{\mu _{j+1}}q^{\lambda _{j+1}}q^{\mu _i\mu _{j+1}}\right)t^{ji}.$$

For any diagram $`\eta `$ define $`\xi _\eta `$ by

$$𝖫(\xi _\eta )=\frac{qt}{1q}\underset{ij\mathrm{}(\eta )}{}\left(q^{\eta _i}+q^{\eta _{j+1}}q^{\eta _i\eta _{j+1}}\right)t^{ji}\mathrm{}(\eta )+1.$$

Here the constant $`1\mathrm{}(\eta )`$ compensates for the appearances of $`q^0t^0`$ in the expansion of $`\frac{qt}{1q}q^{\eta _{j+1}}t^{ji}`$ which occur precisely when $`i=j<\mathrm{}(\eta )`$. Also set by definition

$$\tau _{\lambda /\mu }=\frac{\rho _{\lambda /\mu }}{\psi _{\lambda /\mu }}\frac{\xi _\lambda }{\xi _\mu }.$$

It follows trivially from this definition that

$$\frac{R_f(\lambda ;q,t)}{\mathrm{\Psi }_f}=\frac{\xi _{\mathrm{}}}{\xi _\lambda }\underset{k=0}{\overset{n1}{}}\tau _{\lambda _k/\lambda _{k+1}}$$
(3.12)
It is clear that

$$𝖫(\tau _{\lambda /\mu })=\frac{qt}{1q}\underset{\mathrm{}(\mu )<j\mathrm{}(\lambda )}{}\underset{ij}{}\left(q^{\lambda _i}+q^{\lambda _{j+1}}q^{\lambda _i\lambda _{j+1}}\right)t^{ji}.$$

Note that by our construction we have $`\mathrm{}(\lambda )\mathrm{}(\mu )+1`$. Therefore the above sum is either zero or else the only possible value of $`j`$ in it is $`j=\mathrm{}(\lambda )`$. In the latter case we have $`\lambda _{j+1}=0`$ which means that

$$𝖫(\tau _{\lambda /\mu })=\frac{qt}{1q}\underset{i<\mathrm{}(\lambda )}{}t^{\mathrm{}(\lambda )i}=\frac{qt}{1q}\frac{t^{\mathrm{}(\lambda )}1}{t1}.$$

In other words,

$$𝖫(\tau _{\lambda /\mu })=\{\begin{array}{cc}0,\hfill & \mathrm{}(\lambda )=\mathrm{}(\mu ),\hfill \\ \frac{tq}{1q}\frac{t^{\mathrm{}(\lambda )}1}{t1},\hfill & \mathrm{}(\lambda )=\mathrm{}(\mu )+1.\hfill \end{array}$$

It now clear that

$$\underset{k=0}{\overset{n1}{}}\tau _{\lambda _k/\lambda _{k+1}}$$

depends only on the first and last element in the chain (3.10) which precisely means that (3.12) does not depend on the particular choice of the tableau $`f`$ on $`\lambda `$. ∎


text:
# Triggered Star Formation in the Scorpius-Centaurus OB Association (Sco OB2)

## 1. Introduction

OB associations are thought to be the dominant birthplaces for the low-mass field star population (Miller & Scalo 1978; Zinnecker et al. 1993; Brown et al. 1999). A good knowledge of their formation history, their stellar content, and their evolution is therefore crucial for our understanding of the galactic evolution. Also, OB associations offer a very good opportunity to study the origin of the field star initial mass function: they contain the full range of stellar masses, and since they are very young, their mass function can be inferred with minimal corrections for stellar evolution. Furthermore, the presence of numerous massive stars creates physical conditions that can be very different from those in regions where only low-mass stars form. The massive stars affect their environment mainly by their ionizing radiation, their stellar winds, and finally by supernova explosions. In the immediate neighborhood of the massive stars, these effects are mostly destructive, since they tend to disrupt the parental molecular cloud. At somewhat larger distances, however, the shock waves caused by stellar winds and supernova explosions can induce collapse of molecular cloud cores and thus start star formation, if the right conditions are met (see Section 5). Thus the comparison of the stellar content and the star-formation history of OB associations to those of low-mass star forming regions lacking massive stars, like the Taurus-Auriga T association, can yield important information about the influence of massive stars on the star formation process: it allows a comparison of isolated star formation under rather quiescent conditions in T associations versus clustered star formation in the violent environment of OB associations.

## 2. The Sco OB2 association

At a distance of only $`140`$ pc, the Scorpius-Centaurus association is the OB association nearest to the Sun. It contains several hundred B stars which concentrate in the three subgroups Upper Scorpius (the youngest subgroup), Upper Centaurus Lupus (the oldest subgroup), and Lower Centaurus Crux (cf. de Zeeuw et al. 1999). The area is essentially free of dense gas and dust clouds, probably the consequence of the massive stellar winds and several supernova explosions, which have cleared the region from diffuse matter and created a huge system of loop-like H I structures around the association (cf. de Geus 1992). The winds and supernova explosions from the massive stars in Scorpius-Centaurus also created a huge bubble of hot gas, that can nicely be seen in X-ray (see Figure 1) or radio images and constitutes the largest structure visible on the sky at these wavelengths.

The Scorpius-Centaurus association in general, and Upper Scorpius in particular, was very well investigated by the astrometry satellite Hipparcos. De Zeeuw et al. (1999) studied the kinematics of the stars in Scorpius-Centaurus and could identify 120 members to Upper Scorpius by their space motions. From this study, the population of high-mass ($`M_{}>3M_{}`$) members of Upper Scorpius is completely known. Furthermore, the ages of these high-mass members are also well known: De Zeeuw & Brand (1985) and de Geus et al. (1989) independently derived an age of $`56`$ Myr for the B stars in Upper Sco and found no evidence for a significant age spread among these stars.

## 3. The low-mass stellar population of Upper Scorpius

While the population of high-mass stars in Upper Scorpius is well known and investigated, not much was known about the low-mass members until recently. If the mass function of Upper Scorpius follows the Miller & Scalo (1979) field star IMF, one would expect roughly 1500 low-mass ($`M_{}<2M_{}`$) members to be present. In order to identify a statistically unbiased, magnitude limited sample of low-mass members, we have performed a systematic search for PMS stars in Upper Scorpius. Extending previous investigations of small parts of Upper Scorpius by Walter et al. (1994) and Kunkel (1999), we have surveyed an area of 160 square-degrees, covering the full extent of the association. By follow-up observations of ROSAT All Sky Survey X-ray sources we were able to identify numerous new PMS stars by their strong lithium absorption lines. This allowed us to increase the number of known PMS stars in Upper Scorpius to $`100`$ objects (for all details see Preibisch et al. 1998). In Fig. 2 we compare the spatial distribution of the low-mass members to that of the high-mass members identified by Hipparcos. Both populations show a similar, more or less homogeneous distribution within a roughly circular area with a radius of some $`6^{}`$ near the center of our field.

Following the optical characterization of the $`100`$ low-mass PMS stars, we have placed these stars into the HR diagram (Fig. 3). The usual way to interpret such a HR diagram is to derive the mass and age of each star from its location in the diagram by comparison with PMS models. However, there are several problems associated with such a procedure which make the interpretation of the derived ages and masses difficult. One problem is that any measurement errors, for example uncertainties in the photometric data used to determine stellar luminosities, will cause errors in the derived stellar masses and ages. Also, not all stars in the association will be at exactly the same distance, adding uncertainty to the stellar luminosities that have been determined on the adoption of the mean distance of the association. Another important problem is that the ages derived from the position in the HR diagram will systematically underestimate the true ages because of the presence of unresolved binary systems.

We thus decided to use a different approach for our study of the age structure of the association. As described in detail in Preibisch & Zinnecker (1999), we simulated the location of the members of a model star cluster with a given age distribution in the HR diagram, taking proper account of the sources of errors mentioned above. The resulting region in the HR diagram can then be compared to the observed location of the stars and tell us whether the underlying assumptions are consistent with the observations or not. We find (see Fig. 3) that the location of the PMS stars in the HR diagram is fully consistent with a model assuming that all stars have an age of 5 Myr. The mean age of the low-mass stars thus agrees very well with the 5 – 6 Myr previously found for the age of the massive stars and shows that low-mass and high-mass stars are coeval and co-spatial and thus probably have formed together. The absence of a significant age dispersion (our modeling suggests that the spread in stellar ages is smaller than about 2 Myr) implies that all stars in the association have formed more or less simultaneously. This means that the star-formation process must have started rather suddenly and at the same time everywhere in the association, and also must have ended rather suddenly after at most a few Myr. The star formation process in Upper Scorpius thus can be considered as a burst of star formation during which the stars have been forming much faster than typical for the quiescent conditions in T associations, where the stars seem to form more continuously over time. If all stars in Upper Scorpius have formed within a period of $`<2`$ Myr, the star formation rate was $`\psi >1\times 10^3M_{}/\mathrm{yr}`$. This is at least one order of magnitude higher than the typical star formation rate in extended T associations (cf. Feigelson 1996), but quite comparable to the star formation rate in the Orion Nebula cluster (cf. Hillenbrand & Hartmann 1998).

To summarize, our results suggest that the star formation history of Upper Scorpius is characterized by

* a nearly simultaneous onset of star formation activity in the association about 5 Myr ago, and
* a rather sudden termination of the star formation activity at most a few Myr later.

This scenario calls for some kind of external trigger that initiated the star burst in Upper Scorpius and some mechanism that terminated the star burst shortly thereafter. We believe that both effects were caused by massive stars.

## 4. The impact of massive stars on their environment

Massive stars, upwards of about ten solar masses, profoundly affect their environment in several ways (e.g. Garay & Lizano 1999). The most important factors are ionizing radiation, stellar winds, and supernova explosions.

O-type stars emit intense UV radiation that ionizes and heats the surrounding material. The strong ionizing radiation field next to massive stars can profoundly affect nearby cloud cores and the circumstellar material around young stellar objects by photoevaporation. This effect is nicely demonstrated by the proplyds in the Trapezium cluster (Bally et al. 1998; see also Richling & Yorke 1998; 2000).

Massive stars also have powerful winds that deposit considerable amounts of momentum and kinetic energy into their surrounding medium. Typical wind velocities of O-type stars often exceed 1000 km/sec, and typical values for the mechanical wind power are $`>10^{36}`$ erg/sec. A single O5 star can initiate the disruption of its parental cloud at a rate $`10^2M_{}/\mathrm{yr}`$ (cf. Yorke 1986), i.e. is perfectly capable of dispersing a $`10^4M_{}`$ molecular cloud completely within only about 1 Myr.

Finally, after only $`420`$ Myr, the most massive ($`>10M_{}`$) stars are expected to end their life with supernova explosions. Each supernova causes a strong shock wave that expands with initial velocities of $`>\mathrm{10\hspace{0.17em}000}`$ km/sec and transfers typically some $`10^{51}`$ erg of kinetic energy in the ambient interstellar medium. The shock wave of the supernova will initially expand within the wind-blown bubble formed by the supernova progenitor. As soon as the supernova blast wave catches up with the bubble shock front, it will accelerate the expansion of the bubble (see e.g. Oey & Massey 1995 for numerical evolution models of wind- and supernova-blown bubbles) and further disrupt the parental molecular cloud (see e.g. Yorke et al. 1989).

## 5. Triggered star formation

Several recent numerical studies have dealt with the problem of a shock wave traveling through a molecular cloud and hitting cloud cores (e.g. Boss 1995; Foster & Boss 1996, 1997; Vanhala & Cameron 1998; Fukuda & Hanawa 2000). These studies found that the outcome of the impact of the shock wave on the cloud core mainly depends on the shock velocity: if the shock wave is faster than about 50 km/sec, the cloud core is shredded to pieces. If the shock wave is slower than about 10 km/sec, it causes only a slight temporary compression of the core. Shock waves with velocities in the range of $`1045`$ km/sec, however, are able to induce collapse of molecular cloud cores.

A potential source of shock waves with velocities in that range are relatively distant supernova explosions. The supernova must neither be too close to the core (because then the shock wave will be too fast and destroy the core) nor too far away from the core (because then the shock wave will be too slow to trigger collapse). The appropriate range of velocities that are suitable to trigger molecular cloud core collapse roughly translates into a range of distances between 10 pc and 100 pc, the exact values obviously depending strongly on the details of the cloud structure and the evolutionary state of the pre-impact core. Other potential sources of shock waves with velocities in the desired range include wind-blown bubbles, expanding HII regions, and novae. Another interesting source of shock waves with typical velocities of a few tens of km/sec are protostellar outflows. Once a burst of star forming activity is started in a molecular cloud, e.g. triggered by a supernova shock wave, many of the forming stars will produce protostellar outflows and some of these outflows will hit other cloud cores and can be expected to drive them into collapse. This process might therefore well be able to provide a positive feedback to the star formation process and increase the star formation activity even further.

Several examples for triggered star formation have been discussed in the literature. For example, it has been suggested that star formation in the CMa R1 association (cf. Herbst & Assousa 1977) as well as the Cep OB3 association (cf. Assousa et al. 1977) has been triggered by expanding supernova shells. Oey & Massey (1995) discuss the dynamics of the superbubble H II region DEM 152 in the LMC and find evidence for triggered star formation. In the Cone nebula the formation of six young stellar objects is thought to be triggered by the wind from a B2 star at the center of the system (cf. Thompson et al. 1998). A good example of the positive feedback on the star forming activity provided by protostellar outflows might be the NGC 1333 star forming region: Knee & Sandell (2000) investigated the numerous molecular outflows in NGC 1333 and concluded that apparently secondary star formation has been and may continue to be triggered by the outflows of the protostars.

## 6. The triggered star burst in Upper Scorpius

In section 3 we concluded that the star burst in Upper Scorpius was probably triggered by some external effect. Interestingly, a suitable trigger is actually available and this allows us to draw a nice and consistent picture of the star formation history of Upper Scorpius (see also Fig. 4). As mentioned above, the Scorpius-Centaurus association is surrounded by several large H I loops, which were created by supernova explosions and stellar winds. The kinematic properties of the largest and thus oldest of these shells ($`v`$ 10 km/sec, radius $`110`$ pc) suggest that it was created by a supernova explosion in the Upper Centaurus-Lupus association about 12 Myr ago. The geometric and kinematic data suggest that this shock wave passed through the former Upper Scorpius molecular cloud just about 5 Myr ago (de Geus 1992). This point in time agrees very well with the stellar ages of the low-mass stars as well as the high-mass stars in Upper Scorpius, that have been determined in an absolutely independent way. Furthermore, since the distance from Upper Centaurus-Lupus to Upper Scorpius is about 75 pc, this shock wave probably had precisely the properties that are required to induce star formation according to the modeling results mentioned above. Thus, the assumption that this supernova shock wave triggered the star formation process in Upper Scorpius (cf. Fig 4a) provides a self-consistent explanation of all observational data.

During the star burst, probably more than 1000 stars formed within a period of at most 1–2 Myr. This suggests that there was a very large number (several hundreds) of protostellar outflows that might well have triggered further cloud collapse and accelerated the star formation rate. However, these outflows presumably also initiated the disruption of the molecular cloud. Cloud dispersion must have increased strongly after a few $`10^5`$ years, when the new-born massive stars “turned on” and started to affect the cloud by their ionizing radiation and their strong stellar winds. The combined effect of numerous massive stars probably affected the cloud so strongly that after a period of $`<1`$ Myr the star formation process was terminated, simply because all the remaining cloud material had been disrupted. This explains the narrow age distribution, i.e. the lack of stars that formed later than $`>1`$ Myr after the onset of the starburst.

Finally, we note that the most massive star in Upper Scorpius (presumably a $`40M_{}`$ star, cf. de Geus 1992) exploded as a supernova about 1.5 Myr ago. The shock wave of this explosion fully dispersed the remnant cloud material in Upper Scorpius (cf. Fig. 4c), and must have reached the $`\rho `$ Oph cloud within the last 1 Myr (cf. Fig. 4d). Interestingly, the $`\rho `$ Oph cloud actually shows evidence for compression from the rear south-western side and for the presence of a slow shock (cf. Motte et al. 1998). It might well be that this shock wave now triggers the current burst of star formation in the $`\rho `$ Oph cloud.

In summary, we conclude that the Scorpius-Centaurus OB association constitutes one of the best examples of triggered star formation.

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text:
# 1 Introduction

## 1 Introduction

Asymptotically anti-de Sitter (AAdS) spacetimes have attracted a great deal of attention recently due to the conjectured AdS/CFT correspondence, which relates supergravity/string theory in bulk AdS spacetimes to conformal field theories on the boundary, the hope being that a full quantum theory of gravity in AdS spacetimes can be replaced by a well understood CFT/Yang-Mills theory, and observable quantities in the gravity theory can be computed using the latter. A dictionary translating between different quantities in the bulk gravity theory and its counterparts on the boundary has emerged, including the partition functions and correlation functions of both theories.

One of the fundamental set of quantities for any physical theory is the set of conserved quantities associated with it. For theories of gravity on asymptotically flat spacetimes, these are precisely the ADM conserved quantities, which constitute the $`d(d+1)/2`$ conserved charges corresponding to the Poincare generators in $`d`$-dimensions. However, the ADM formulae break down for spacetimes that are AAdS (i.e. satisfying the Einstein equations with a negative cosmological constant at timelike infinity), implying that a new set of rules have to be laid down to construct conserved quantities corresponding to the asymptotic $`AdS_d`$ group of isometries. Efforts in this direction were made in   . However, the conserved charges constructed had supertranslation-like ambiguities (due to the coordinate dependence of the formalism), or relied on using an auxiliary spacetime, in which the boundary of the AAdS spacetime had to be embedded in a reference spacetime. The latter procedure is neither unique, nor always possible. In , the Penrose conformal completion was used to define conserved quantities for $`d=4`$, which removed the aforementioned drawbacks. Its generalization to dimensions $`d4`$ was done in .

Independently, the AdS/CFT correspondence inspired an alternative approach of constructing conserved quantities for AAdS spacetimes . This ‘counterterm’ method proposes certain boundary terms (or counterterms) which depend on the intrinsic geometry of the (timelike) boundary at large spatial distances. These do not affect the bulk equations of motion and eliminate the need to embed the given geometry in a reference spacetime. However, this approach still involves taking the the problematic limit $`r\mathrm{}`$, where metric components necessarily diverge, unlike the asymptotically flat spacetimes.

Although the above approaches can in principle be used to construct conserved quantities for arbitrary AAdS spacetimes, in practice the conformal formalism has only been used to compute the conserved quantity associated with the global timelike killing vector field (KVF) for Schwarzschild-AdS spacetimes for $`d=4`$ and $`5`$ (we will call this quantity the mass, in analogy with the its counter part for asymptotically flat geometries, although the group is no longer Poincare). On the other hand, the counterterm method was used to calculate the conserved quantities for Schwarzschild as well as Kerr-AdS (KAdS) geometries in four dimensions  as well as for $`d7`$

In this paper we carry out a systematic analysis of KAdS black holes in arbitrary dimensions $`d4`$ using the conformal as well as the counterterm formalisms. We employ the algorithm of Kraus, Larsen and Siebelink (KLS)  to construct the boundary counterterm contributions up to $`d=9`$, and from this derive the action, mass and angular momentum for $`4d9.`$ We will show that for $`d=`$ odd, the mass of the spacetime depends on which formalism we use and their difference is the so called ‘Casimir energy’, which is a function of $`\mathrm{\Lambda }`$, the cosmological constant and $`a`$, the angular momentum parameter. On the other hand, the angular momentum of these solutions is independent of the method of computation, and hence unambiguous. In either case, our results are commensurate with the Gibbs-Duhem relation in semiclassical Euclidean quantum gravity, which relates one-quarter of the area of the event horizon to the minus the difference between the (Euclidean) action and the Hamiltonian times the inverse temperature.

## 2 The Conformal and Counterterm Methods

Let us begin with a brief review of the methods under consideration. In the conformal method, one begins with the following assumptions regarding the physical $`d`$ dimensional AAdS manifold $`\widehat{M}`$ with metric $`\widehat{g}_{ab}`$ and the conformally mapped manifold $`M`$ with metric $`g_{ab}`$:

(i) $`g_{ab}=\mathrm{\Omega }^2\widehat{g}_{ab}`$, where $`\mathrm{\Omega }`$ is a non-negative conformal factor.
(ii) the boundary $``$ of $`M`$ is topologically $`S^{(d2)}\times R`$, $`\mathrm{\Omega }`$ vanishes on $``$, but $`_a\mathrm{\Omega }0`$ on $``$.
(iii) The Einstein equations with $`\mathrm{\Lambda }<0`$ are satisfied on $``$.
(iv) The fall-off behaviors of the matter fields and the Weyl tensor are such that $`\mathrm{\Omega }^{2d}T_{ab}`$ and $`\mathrm{\Omega }^{4d}C_{abcd}`$ are smooth on $``$.

It can be easily verified that the $`d`$-dimensional KAdS spacetime satisfies the above conditions. Then transforming all tensors to the conformally mapped spacetime, and after a series of straightforward analyses, it can be shown that the following equation is valid on $``$:

$$D^p_{mp}=8\pi \frac{(d3)}{\mathrm{}}𝐓_{ab}n^ah^b{}_{m}{}^{}.$$

where $`D^d`$ is the intrinsic covariant derivative on $``$, compatible with the induced metric $`h_{ab}:=g_{ab}\mathrm{}^2n_an_b(n_a:=_a\mathrm{\Omega })`$ and $`_{ab}`$ is the electric part of the Weyl tensor at $``$ defined as: $`_{ab}:=\mathrm{}^2\mathrm{\Omega }^{3d}C_{ambn}n^mn^n`$ (we have set the Newton’s constant to be unity here and in the following analyses). We have parametrized the cosmological constant as $`\mathrm{\Lambda }=(d1)(d2)/2\mathrm{}^2`$ and $`𝐓_{ab}:=\mathrm{\Omega }^{2d}\widehat{T}_{ab}`$ on $``$. From the above equation, the conserved charge associated with the conformal KVF $`\xi `$ is defined as follows (note that an ordinary KVF on $`\widehat{M}`$ becomes the conformal KVF on $`M`$) :

$$Q_\xi [C]:=\frac{1}{8\pi }\frac{\mathrm{}}{d3}_C_{ab}\xi ^a𝑑S^b$$
(1)
which satisfies the balance equation

$$Q_\xi [C_2]Q_\xi [C_1]=_\mathrm{\Delta }𝐓_{ab}\xi ^a𝑑S^b$$
(2)
in presence of matter fields ($`C_1`$ and $`C_2`$ are two cross sections on $``$ bounding the region $`\mathrm{\Delta }`$). Equations (1) and (2) are the fundamental relations which we will use to define conserve quantities.

Now we write down the explicit KAdS family of solutions. For simplicity we will assume only one rotation parameter :

$`ds^2`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Delta }_r}{\rho ^2}}(dt{\displaystyle \frac{a}{\mathrm{\Xi }}}\mathrm{sin}^2\theta d\varphi )^2+{\displaystyle \frac{\rho ^2}{\mathrm{\Delta }_r}}dr^2+{\displaystyle \frac{\rho ^2}{\mathrm{\Delta }_\theta }}d\theta ^2`$
$`+{\displaystyle \frac{\mathrm{\Delta }_\theta \mathrm{sin}^2\theta }{\rho ^2}}[adt{\displaystyle \frac{(r^2+a^2)}{\mathrm{\Xi }}}d\varphi ]^2+r^2\mathrm{cos}^2\theta d\mathrm{\Omega }_{d4}^2`$
where

$`\mathrm{\Delta }_r`$ $`=`$ $`(r^2+a^2)(1+r^2/l^2)2mr^{5d};`$
$`\mathrm{\Delta }_\theta `$ $`=`$ $`1a^2\mathrm{cos}^2\theta /l^2;`$ (4)
$`\mathrm{\Xi }`$ $`=`$ $`1a^2/l^2;`$
$`\rho ^2`$ $`=`$ $`r^2+a^2\mathrm{cos}^2\theta .`$
and $`d\mathrm{\Omega }_{d4}^2`$ is the line element on unit $`S^{d4}`$. The parameters $`m`$ and $`a`$ are related to the mass and angular momentum of the black hole, as we shall see.

Evaluation of the electric part of the Weyl tensor (at $``$) yields to leading order in $`r`$:

| Table I | | |
| --- | --- | --- |
| Dim | $`\widehat{}_{tt}`$ | $`\widehat{}_{t\varphi }`$ |
| $`4`$ | $`2m/l^2r`$ | $`2\mathrm{sin}^2\theta ma/\mathrm{\Xi }l^2r`$ |
| $`5`$ | $`6m/l^2r^2`$ | $`6\mathrm{sin}^2\theta ma/\mathrm{\Xi }l^2r^2`$ |
| $`6`$ | $`12m/l^2r^3`$ | $`12\mathrm{sin}^2\theta ma/\mathrm{\Xi }l^2r^3`$ |
| $`7`$ | $`20m/l^2r^4`$ | $`20\mathrm{sin}^2\theta ma/\mathrm{\Xi }l^2r^4`$ |
| $`8`$ | $`30m/l^2r^5`$ | $`30\mathrm{sin}^2\theta ma/\mathrm{\Xi }l^2r^5`$ |
| $`9`$ | $`42m/l^2r^6`$ | $`42\mathrm{sin}^2\theta ma/\mathrm{\Xi }l^2r^6`$ |

To evaluate the surface element $`dS^b`$, we use the determinant of the (hypothetical) induced metric on $`C`$:

$$\sigma _{ab}:=g_{ab}l^2n_an_b+u_au_b$$
(5)
where $`u^a`$ is the timelike unit normal at $`C`$.

Finally, using the timelike KVF $`/t`$ and the rotational KVF $`/\varphi `$, and transforming back the integrals at $``$ to the physical space time $`\widehat{M}`$, the mass and angular momenta of the KAdS spacetime in various dimensions can be calculated. The results are presented in table II.

Now we move on to the counterterm action and the conserved charges obtained thereof. As is well known, the Einstein action with a negative cosmological constant along with the Gibbons-Hawking boundary term (in the remaining analysis we will always work in the physical spacetime, and omit the hats over the geometrical quantities, for brevity)

$$I=\frac{1}{8\pi G_{(d)}}\left(_Md^dx\sqrt{g}\left[R2\mathrm{\Lambda }\right]_Md^{d1}x\sqrt{\gamma }K\left(\gamma \right)\right)$$
(6)
(where $`K`$ is the trace of the extrinsic curvature of the timelike boundary and $`\gamma _{ab}`$ is the induced metric on this boundary) is divergent for the spacetimes under consideration, with fall off conditions natural to this setting. To eliminate this divergence, the KLS counterterm proposal prescribes adding terms to the action which are intrinsic to the boundary as $`r\mathrm{}`$. These take the form

$$I_{ct}=\frac{1}{8\pi G_{(d)}}_M_{\text{ct}}$$
(7)
where the quantity

$$\stackrel{~}{\mathrm{\Pi }}_{ab}\frac{2}{\sqrt{\gamma }}\frac{\delta S_{ct}}{\delta \gamma ^{ab}}$$
(8)
is a solution to the Gauss-Coddacci relations

$$\frac{1}{d2}\stackrel{~}{\mathrm{\Pi }}^2\stackrel{~}{\mathrm{\Pi }}_{ab}\stackrel{~}{\mathrm{\Pi }}^{ab}=\frac{\left(d1\right)\left(d2\right)}{\mathrm{}^2}+R$$
(9)
as a power series in $`1/\mathrm{}`$, i.e. $`\stackrel{~}{\mathrm{\Pi }}_{ab}=\frac{1}{\mathrm{}}_{n=0}`$ $`\mathrm{}^{2n}`$ $`\stackrel{~}{\mathrm{\Pi }}_{ab}^{(n)}`$. To order $`n`$, the relation (9) is linear in the trace $`\stackrel{~}{\mathrm{\Pi }}^{(n)}`$, and so this quantity may be determined in terms of the lower-order terms. Under local Weyl rescalings, the relation (8) ensures that

$$_{\text{ct}}^{(n)}=\frac{\stackrel{~}{\mathrm{\Pi }}^{(n)}}{d12n}$$
(10)
and by then by using (8) again, the full expression for $`\stackrel{~}{\mathrm{\Pi }}_{ab}`$ can be obtained to the desired order.

This procedure yields

$`_{\text{ct}}={\displaystyle \frac{d2}{\mathrm{}}}\sqrt{\gamma }{\displaystyle \frac{\mathrm{}\sqrt{\gamma }}{2(d3)}}R{\displaystyle \frac{\mathrm{}^3\sqrt{\gamma }}{2(d3)^2(d5)}}\left(R^{ab}R_{ab}{\displaystyle \frac{d1}{4(d2)}}R^2\right)`$ (11)
$`+`$ $`{\displaystyle \frac{\mathrm{}^5\sqrt{\gamma }}{(d3)^3(d5)(d7)}}({\displaystyle \frac{3d1}{4(d2)}}RR^{ab}R_{ab}{\displaystyle \frac{\left(d1\right)(d+1)}{16(d2)^2}}R^3`$
$``$ $`2R^{ab}R^{cd}R_{acbd}+{\displaystyle \frac{d3}{2(d2)}}R^{ab}_a_bRR^{ab}^2R_{ab}+{\displaystyle \frac{1}{2(d2)}}R^2R)`$
to order $`\mathrm{}^5`$. All the geometrical quantities above are intrinsic to the timelike boundary at $`r\mathrm{}`$). An integration by parts renders this expression in the more convenient form

$`_{\text{ct}}`$ $`=`$ $`{\displaystyle \frac{d2}{\mathrm{}}}\sqrt{\gamma }{\displaystyle \frac{\mathrm{}\sqrt{\gamma }}{2(d3)}}R{\displaystyle \frac{\mathrm{}^3\sqrt{\gamma }}{2(d3)^2(d5)}}\left(R^{ab}R_{ab}{\displaystyle \frac{d1}{4(d2)}}R^2\right)`$ (12)
$`+{\displaystyle \frac{\mathrm{}^5\sqrt{\gamma }}{(d3)^3(d5)(d7)}}({\displaystyle \frac{3d1}{4(d2)}}RR^{ab}R_{ab}{\displaystyle \frac{\left(d1\right)(d+1)}{16(d2)^2}}R^3`$
$`\text{ }2R^{ab}R^{cd}R_{acbd}{\displaystyle \frac{d1}{4(d2)}}_aR^aR+^cR^{ab}_cR_{ab})`$
Varying the action with respect to the boundary metric $`\gamma _{ab}`$, the full stress-energy tensor for gravity is defined as:

$$T_{ab}:=\frac{2}{\sqrt{\gamma }}\frac{\delta }{\delta \gamma ^{ab}}\left(S+S_{\text{ct}}\right)$$
(13)
which results in the boundary stress-energy:

$`T_{ab}=K_{ab}\gamma _{ab}K{\displaystyle \frac{d2}{l}}\gamma _{ab}+{\displaystyle \frac{l}{d3}}\left(R_{ab}{\displaystyle \frac{1}{2}}\gamma _{ab}R\right)`$
$`+{\displaystyle \frac{l^3}{(d3)^2(d5)}}\{{\displaystyle \frac{1}{2}}\gamma _{ab}(R_{cd}R^{cd}{\displaystyle \frac{(d1)}{4(d2)}}R^2){\displaystyle \frac{(d1)}{2(d2)}}RR_{ab}`$
$`+2R^{cd}R_{cadb}{\displaystyle \frac{d3}{2(d2)}}_a_bR+^2R_{ab}{\displaystyle \frac{1}{2(d2)}}\gamma _{ab}^2R\}`$
$`{\displaystyle \frac{2\mathrm{}^5\sqrt{\gamma }}{(d3)^3(d5)(d7)}}\{{\displaystyle \frac{3d1}{4(d2)}}[\left(G_{ab}R^{cd}R_{cd}\right)`$
$`_a_b\left(R^{ef}R_{ef}\right)+\gamma _{ab}^2\left(R^{ef}R_{ef}\right)`$
$`+2RR_a^cR_{bc}+\gamma _{ab}_c_d\left(RR^{cd}\right)+^2\left(RR_{ab}\right)^c_b\left(RR_{ac}\right)^c_a\left(RR_{bc}\right)]`$
$`{\displaystyle \frac{\left(d1\right)(d+1)}{16(d2)^2}}\left[{\displaystyle \frac{1}{2}}\gamma _{ab}R^3+3R^2R_{ab}3_a_bR^2+3\gamma _{ab}^2R^2\right]`$
$`2[{\displaystyle \frac{1}{2}}\gamma _{ab}R^{ef}R^{cd}R_{ecfd}+{\displaystyle \frac{3}{2}}(R_a^eR^{cd}R_{ecbd}+R_b^eR^{cd}R_{ecad})`$
$`_c_d\left(R_{ab}R^{cd}\right)+_c_d\left(R_a^cR_b^d\right)`$
$`+\gamma _{ab}_e^f\left(R^{cd}R_{cfd}^e\right)+^2\left(R^{cd}R_{acbd}\right)_e_a\left(R^{cd}R_{cbd}^e\right)_e_b\left(R^{cd}R_{cad}^e\right)]`$
$`{\displaystyle \frac{d1}{4(d2)}}\left[_aR_bR{\displaystyle \frac{1}{2}}\gamma _{ab}\left(_cR^cR\right)2R_{ab}^2R2\gamma _{ab}^4R+2_a_b^2R\right]`$
$`+[2_cR_{ad}^cR_b^d+_aR^{cd}_bR_{cd}{\displaystyle \frac{1}{2}}\gamma _{ab}^eR^{cd}_eR_{cd}`$
$`\gamma _{ab}_c_d^2R^{cd}^4R_{ab}+_c_a^2R_b^c+_c_b^2R_a^c_c\left(R_{bd}_aR^{cd}\right)`$
$`_c\left(R_{ad}_bR^{cd}\right)_c\left(R_{ad}^cR_b^d+R_{bd}^cR_a^d\right)`$
$`+^c\left(R_{cd}_aR_b^d\right)+^c\left(R_{cd}_bR_a^d\right)]`$ (14)
which is valid for all $`4d9`$. For a given dimension $`d`$, all terms of order greater than $`\mathrm{}^{\left[\frac{d}{2}+1\right]}`$ give vanishing contributions to the conserved charges at infinity, where $`\left[\frac{n}{2}\right]`$ is the largest integer less than $`\frac{n}{2}`$. We do a case by case analysis to determine the relevant terms in any specific spacetime dimension.

Here, apart from the intrinsic curvature terms, one evaluates the extrinsic curvature $`K_{ab}`$ of the boundary. The final expression for the conserved charge associated with an (ordinary) KVF $`\xi `$ is, in this case:

$$Q_\xi :=_\sigma d^{d2}x\sqrt{\sigma }T_{ab}u^a\xi ^b$$
(15)
where $`u^a`$ is the timelike unit normal at the boundary cylinder at $`r\mathrm{}`$ and $`\sigma _{ab}:=\gamma _{ab}u_au_b`$.

We have computed from (14) the components of $`T_{ab}`$ for $`d=4,5,6,7,8,9`$. Our results for $`d7`$ are in agreement with previous results   ; since the expression are somewhat long and cumbersome (especially for the last two cases) we shall not reproduce them here. Inserting these expressions into (15) for the curvature tensors and the extrinsic curvatures, we finally obtain the values of the timelike and rotational conserved charges for KAdS spacetimes in various dimensions. The results also appear in table II, for easy comparison with the conformal case. The masses computed from the conformal method and that from the CFT method are given in units of $`\pi /\mathrm{\Xi }`$ and the angular momentum in units of $`am\pi /\mathrm{\Xi }^2`$. The angular momenta as calculated with either method yield the same values, and so we have provided only one column for this case. The masses differ for $`d=`$odd because of the presence of the Casimir energy induced by the extra boundary terms.

$`\stackrel{}{\begin{array}{cccc}\multicolumn{4}{c}{\text{Table II}}\\ \text{Dim}\hfill & \text{ Mass}\hfill & \text{Mass}& \text{Angular}\hfill \\ \hfill & \text{(conformal)}\hfill & \text{(counterterm)}& \text{Momentum}\hfill \\ 4\hfill & \frac{m}{\pi }\hfill & \frac{m}{\pi }& 1/\pi \hfill \\ 5\hfill & \frac{3m}{4}\hfill & \frac{3}{4}m+\frac{9\mathrm{}^49a^2\mathrm{}^2+a^4}{96\mathrm{}^2}& 1/2\hfill \\ 6\hfill & \frac{4m}{3}\hfill & \frac{4m}{3}& 2/3\hfill \\ 7\hfill & \frac{5m\pi }{8}\hfill & \frac{5\pi m}{8}\frac{\pi (a^6+5a^4\mathrm{}^250a^2\mathrm{}^4+50\mathrm{}^6)}{1280\mathrm{}^2}& \pi /4\hfill \\ 8\hfill & \frac{4\pi m}{5}\hfill & \frac{4\pi m}{5}& 4\pi /15\hfill \\ 9\hfill & \frac{7m\pi ^2}{24}\hfill & \frac{7m\pi ^2}{24}\frac{\pi ^2(3a^841a^6\mathrm{}^287a^4\mathrm{}^4+1225a^2\mathrm{}^61225\mathrm{}^8)}{107520\mathrm{}^2}& \pi ^2/12\hfill \end{array}}`$

We have also cross-checked these results with the Gibbs-Duhem relation , which states that

$$S=\beta H_{\mathrm{}}I$$
(16)
where $`I`$ is the Euclidean space action and $`H_{\mathrm{}}=M\mathrm{\Omega }J`$, where $`M`$ and $`J`$ are respectively the mass and angular momentum as computed by either method and $`\mathrm{\Omega }=\frac{a\mathrm{\Xi }}{r_+^2+a^2}`$ is the angular velocity at the horizon for all dimensionalities. The entropy $`S`$ is given by one-quarter of the horizon area for the KAdS spacetimes. In table III we list the results of a computation of the action using equations (7,11), along with the values for the inverse temperature and entropy. The boxed terms for each of the odd-dimensional cases are the extra terms in the action induced by the counterterm contributions; these terms would are absent if we compute the action using the methods of refs. ,.

| Table III | | | |
| --- | --- | --- | --- |
| $`d`$ | $`\begin{array}{c}\text{Inverse}\hfill \\ \text{Temperature}\hfill \end{array}`$ | Entropy | Action |
| $`4`$ | $`\frac{4\pi \mathrm{}^2r_+\left(r_+^2+a^2\right)}{\left(r_+^2\mathrm{}^2+3r_+^4+a^2r_+^2a^2\mathrm{}^2\right)}`$ | $`\frac{\pi \left(r_+^2+a^2\right)}{\mathrm{\Xi }}`$ | $`\frac{\pi \left(r_+^2+a^2\right)^2\left(r_+^2\mathrm{}^2\right)}{\mathrm{\Xi }\left(r_+^2\mathrm{}^2+3r_+^4+a^2r_+^2a^2\mathrm{}^2\right)}`$ |
| $`5`$ | $`\frac{2\pi \mathrm{}^2\left(r_+^2+a^2\right)}{r_+\left(\mathrm{}^2+2r_+^2+a^2\right)}`$ | $`\frac{\pi ^2r_+\left(r_+^2+a^2\right)}{2\mathrm{\Xi }}`$ | $`\frac{\pi ^2\left(r_+^2+a^2\right)}{48\mathrm{\Xi }r_+\left(\mathrm{}^2+2r_+^2+a^2\right)}`$ |
|  |  |  | $`\times (12(r_+^2+a^2)(r_+^2\mathrm{}^2)`$ |
|  |  |  | $`+[9\mathrm{}^2(a^2\mathrm{}^2)a^4])`$ |
| $`6`$ | $`\frac{4\pi \mathrm{}^2r_+\left(r_+^2+a^2\right)}{\left(3r_+^2\mathrm{}^2+5r_+^4+3a^2r_+^2+a^2\mathrm{}^2\right)}`$ | $`\frac{2\pi ^2r_+^2\left(r_+^2+a^2\right)}{3\mathrm{\Xi }}`$ | $`\frac{2\pi ^2r_+^2\left(r_+^2+a^2\right)^2\left(r_+^2\mathrm{}^2\right)}{3\mathrm{\Xi }\left(3r_+^2\mathrm{}^2+5r_+^4+3r_+^2a^2+a^2\mathrm{}^2\right)}`$ |
| $`7`$ | $`\frac{2\pi \mathrm{}^2r_+\left(r_+^2+a^2\right)}{\left(2r_+^2\mathrm{}^2+3r_+^4+2a^2r_+^2+a^2\mathrm{}^2\right)}`$ | $`\frac{\pi ^3r_+^3\left(r_+^2+a^2\right)}{4\mathrm{\Xi }}`$ | $`\frac{\pi ^3r_+\left(r_+^2+a^2\right)}{640\mathrm{\Xi }\left(2r_+^2\mathrm{}^2+3r_+^4+2r_+^2a^2+a^2\mathrm{}^2\right)}`$ |
|  |  |  | $`\times (80r_+^2(r_+^2+a^2)(r_+^2\mathrm{}^2)`$ |
|  |  |  | $`[50\mathrm{}^4(a^2\mathrm{}^2)a^4(a^2+5\mathrm{}^2)])`$ |
| $`8`$ | $`\frac{4\pi \mathrm{}^2r_+\left(r_+^2+a^2\right)}{\left(5r_+^2\mathrm{}^2+7r_+^4+5a^2r_+^2+3a^2\mathrm{}^2\right)}`$ | $`\frac{4\pi ^3r_+^4\left(r_+^2+a^2\right)}{15\mathrm{\Xi }}`$ | $`\frac{4\pi ^3r_+^4\left(r_+^2+a^2\right)^2\left(r_+^2\mathrm{}^2\right)}{15\mathrm{\Xi }\left(5r_+^2\mathrm{}^2+7r_+^4+5a^2r_+^2+3a^2\mathrm{}^2\right)}`$ |
| $`9`$ | $`\frac{2\pi \mathrm{}^2r_+\left(r_+^2+a^2\right)}{\left(3r_+^2\mathrm{}^2+4r_+^4+3a^2r_+^2+2a^2\mathrm{}^2\right)}`$ | $`\frac{\pi ^4r_+^5\left(r_+^2+a^2\right)}{12\mathrm{\Xi }}`$ | $`\frac{4\pi ^4\left(r_+^2+a^2\right)r_+}{53760\mathrm{\Xi }\left(3r_+^2\mathrm{}^2+4r_+^4+3r_+^2a^2+2a^2\mathrm{}^2\right)}`$ |
|  |  |  | $`\times (2240r_+^4(r_+^2+a^2)(r_+^2\mathrm{}^2)`$ |
|  |  |  | $`[1225\mathrm{}^6(a^2\mathrm{}^2)`$ |
|  |  |  | $`a^4(3a^441a^6\mathrm{}^287\mathrm{}^4)])`$ |

## 3 Discussion

As can be observed from table III, the expressions for both the mass and the action obtained from the conformal and the counterterm prescriptions do not agree in odd dimensionalities, whereas the angular momenta from the two approaches agree for all dimensions. However, the disagreements are precisely such that the extra (or Casimir) energies exactly balance the additional action contributions and the Gibbs-Duhem relation is still satisfied.

Several comments are in order here. The difference in mass for for $`d=5`$ calculated from the two different methods was interpreted as the Casimir energy of $`𝒩=4SU(N)`$ Yang-Mills theory on the conformal boundary $`S^3\times R`$ of $`AdS_5`$. It is not evident that the differences for $`d=7`$and$`9`$ lend themselves to an analogous interpretation, because in these cases, the boundary CFTs are not well understood. The additional contribution to the mass is a decreasing positive function of $`a/\mathrm{}`$ over the allowed range $`\left|a\right|\mathrm{}`$ for $`d=5,9`$ whereas it is an increasing negative function of $`a/\mathrm{}`$ over this range for $`d=7`$, so the CFT in the latter case must have a negative Casimir energy. Both methods are consistent with the Gibbs-Duhem relation (16); in the counterterm method, the additional contributions to the action from the counterterms are exactly canceled by the Casimir contributions to the mass. None of the additional contributions from the counterterms have a well-defined flat space limit; both the mass and the action diverge as $`\mathrm{}\mathrm{}`$.

It is interesting to note that there is no corresponding ‘Casimir’ contribution for the rotational KVF. Perhaps a clearer understanding of this is required in the light of the AdS/CFT correspondence. An interesting check would be to compute the other conserved charges for multiple rotational parameters for $`d5`$ and see whether there are Casimir like terms for these charges. Note that from the purely general relativistic point of view, any such terms can be ruled out by simple yet robust covariance arguments . It may be noted that the counterterms become more and more complicated as the dimensionality of the spacetime increases, although they can be uniquely fixed by requiring the elimination of divergences. On the other hand, the conformal method fixes the expressions for the conserved charges once and for all for all $`d`$ and their explicit computations boil down to the computation of the Weyl curvature and the surface element on $``$. An interesting exercise would be to calculate the conserved charges using both the methods for more complicated AAdS spacetimes like Taub-NUT-AdS and Taub-Bolt-AdS metrics. We hope to report on it elsewhere.

ACKNOWLEDGEMENTS

We would like to thank A. Ashtekar for discussions. The work of S.D. was supported by NSF grant NSF-PHY-9514240 and the Eberly research funds of Penn State. R.B. Mann was supported by the Natural Sciences and Engineering Research council of Canada.