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# Unfolding and unzipping of single-stranded DNA by stretching

## I Introduction

A dramatic progress has been made over last decade in employing the single-molecule micromanipulation techniques for studies of biological materials and processes. Pioneered by the work of Smith et. al. stretch  on stretching of double–stranded DNA (dsDNA), these techniques have later been applied to study proteins, DNA–protein interactions, chromosomes etc. The chain–stretching experiments were also performed on single–stranded DNA molecules (ssDNA)ssDNA1 -ssDNAexp2 .

One could expect the response of ssDNA to stretching to be dramatically different from that of dsDNA, because of the effects of the possible basepairing between complementary segments of the chain. The need for understanding of the resulting mechanical behavior has already attracted a considerable attention of theorists Hwa -zhou . In particular, it has been shown Mezard -muller  that in the thermodynamic limit, ssDNA chain should undergo the second–order phase transition, at finite critical force. Formally, this phenomenon is very similar to the hypothetical native–molten transition in RNA hwa-RNA , as well as to the classical (yet unconfirmed) picture of dsDNA denaturation poland .

The predicted critical behavior is qualitatively different from another related phenomenon, the force-induced denaturation (unzipping) of dsDNA unzip1 -unzip . The unzipping is a first–order transition, which occurs as a result of competition between the elastic energy of the stretched ssDNA, and the basepairing (hybridization) energy within dsDNA. The very same effects are essential for the above second-order phase transition in stretched ssDNA. As a part of the present work, we will clarify the relationship between the two phenomena.

The theoretical modelling of ssDNA and RNA is traditionally done within Freely Joint Chain (FJC) model. Its extensible version has been originally used for fitting of the early ssDNA stretching data ssDNA1 . However, both the microscopic structure of ssDNA, and the recent experiments with DNA hairpin constructs libs -kuzn  , strongly suggest the picture with a finite bending modulus of its backbone, which feature is reminiscent of the semiflexible Worm–Like Chain (WLC) model semiflex . Nevertheless, being a continuous model, the WLC description is unlikely to be valid in the regimes when discrete nature of chemical bonds becomes relevant (e.g. for a sufficiently high stretching force). To overcome this limitation, Discreet Persistent Chain (DPC) model has been proposed for ssDNA in recent work by Storm and Nelson pnels . Interestingly, WLC itself was originally introduced by Kratky and Porod semiflex  as a continuous limit of a similar discreetized model. The authors of pnels  have shown, that the extensible versions of all three models (FJC, WLC, and DPC) produce a good fit to the experimentally observed stretching curves, as long as force is not too high ($`f200pN`$ for FJC, and $`f400pN`$ for WLC/DPC).

The central idea of our paper is to include the effects of basepairing within a theoretical framework compatible with an arbitrary underlying model of ssDNA elasticity. In this way we can separate the two parts of the problem: the search of an adequate elastic description of ssDNA, and the evaluation of the effects of its self-interactions. In fact, one may be able to start with an empirical elastic models extracted from independent experiments, and use our theory to predict the stretching behavior of the chain after ”switching on” the basepairing interactions.

## II Theoretical Framework

We consider ssDNA chain subjected to external pulling force $`f`$. As an input for our theory, one has to specify two functions characterizing the system without self–interactions: $`q_{el}(f)`$ – elastic free energy per unit chain length vs. pulling force; and $`F_{loop}(l)`$ – free energy of a loop as a function of its contour length. Our goal is to study the effect of interactions between complementary segments of the chain. Similarly to ref Mezard , we assume the interaction strength to be the same for any two chain fragments. It will be characterized by a single parameter, $`ϵ`$, defined as pairing energy per unit chain length. Strictly speaking, this should limit applicability of our approach to self–complementary periodic sequences of ssDNA (such as ATATAT…). However, as discussed in Mezard -Mezard2 , this uniform model may be reasonably adequate for random sequences, too. Nevertheless, the effect of randomness remains an important problem for the future studies.

Hybridization of distant chain segments results in looping. Therefore, the interactions reduce the effective (free) chain length $`l`$ exposed to the stretching force. Our goal is to calculate the partition function of the system $`Z(L,l)`$, parameterized by the total chain length $`L`$, and free length $`l`$. The general form of the interaction–free partition function is, $`Z_0(L,l)=\mathrm{exp}\left(\mu _0L\right)\delta \left(Ll\right)`$, because $`l`$ and $`L`$ coincide, and different chain segments are statistically independent (we neglect excluded volume effects). Without loss of generality, one can choose $`\mu _0=0`$. It is useful to perform double Laplace transform of partition function $`Z(L,l)`$. This results in introduction of parameters $`\mu `$ and $`q`$, conjugated to $`L`$ and $`l`$ respectively (parameter $`\mu `$ conjugated to the total length, is often called fugacity):

$$Z(\mu ,q)=_0^{\mathrm{}}_0^{\mathrm{}}Z(L,l)\mathrm{exp}\left[\mu Lql\right]dLdl.$$
(1)
In particular, $`Z_0(\mu ,q)=1/\left(\mu +q\right)`$. Since the elastic part of free energy is $`q_{el}(f)l`$, the overall free energy may be expressed as

$$F(L,f)=\mathrm{log}\underset{i\mathrm{}}{\overset{+i\mathrm{}}{}}Z(\mu ,q_{el}(f))\mathrm{e}^{\mu L}\frac{\mathrm{d}\mu }{2\pi i}.$$
(2)
Here and below, we take $`k_BT=1`$.

It is well known that the partition function of a uniform RNA or ssDNA may be calculated in a recursive manner, reminiscent of Hartree approximation Hwa -hwa-RNA . This calculation can be represented in a diagrammatic form shown in Figure 1. The solid lines correspond to bare partition function $`Z_0`$; dotted fragments connected with dashed lines represent pairing (hybridization) of the corresponding chain segments. Within our approach, the energy cost of the pairing is $`ϵL_{hyb}+F_{loop}(l)`$, where $`L_{hyb}`$ is the length of the hybridized region, and $`l`$ is the free length of the chain segment being ”internalized” due to the looping. In fact, one can extend our approach to a more general form of hybridization energy, $`\epsilon _0+ϵL_{hyb}`$, with constant $`\epsilon _0>0`$ representing the energy cost of termination of the double–stranded segment. Introduction of $`\epsilon _0`$ accounts for the cooperativity of the basepairing interactions.

Traditionally, problems involving DNA/RNA folding or denaturation, are studied within a discreet model. Each discrete ”monomer” in this approach represents a chain segment which can hybridize independently of its neighbors. Its length is assumed to be equal to the statistical segment, which makes it easy to combine this description with FJC model. Since we are interested in developing a theory for an arbitrary model of chain elasticity, it is logical to abandon this artificial discretization of hybridized segments. Of course, the basepairing remains fundamentally discreet on the length scale $`l_0`$ of a single base. As long as the relevant physics occurs on larger scales, ssDNA can be considered as a continuous chain.

The crucial observation is that one can typically neglect all the diagrams with intersecting dashed lines. Such situation would correspond to ”pseudo–knot”, whose probability is low because it requires winding of ssDNA/RNA around itself (Fig. 1b). Thanks to this topological constrain, ”self energy” diagram entering Dyson equation (Fig 1c), may be calculated exactly within one-loop (Hartree) approximation. Since we have assumed the uniform interaction parameter, the problem has a particularly simple form at the Laplace representation:

$`Z^1(\mu ,q)`$ $`=Z_0^1(\mu ,q){\displaystyle }{\displaystyle \frac{\mathrm{d}L^{}\mathrm{d}L^{\prime \prime }\mathrm{d}l}{l_0^3}}Z(L^{},l)\times `$ (3)
$`\times \mathrm{exp}\left[\mu \left(2L^{\prime \prime }+L^{}\right)ϵL^{\prime \prime }F_{loop}(l)\epsilon _0\right].`$
From here, one can obtain:

$$Z^1(\mu ,q)=\mu +q\frac{W\left(q_\mu \right)}{2\mu +ϵ},$$
(4)
were $`q_\mu `$ corresponds to the pole in $`Z(\mu ,q)`$, and

$$W\left(q\right)=\frac{\mathrm{e}^{\epsilon _0}}{l_0^3}\underset{0}{\overset{\mathrm{}}{}}\mathrm{exp}\left[F_{loop}(l)+ql\right]dl.$$
(5)
## III Generic behavior: ”unzipping” versus ”unfolding”

In the thermodynamic limit ($`L\mathrm{}`$),

$$l=\frac{}{q}\mathrm{log}\underset{i\mathrm{}}{\overset{+i\mathrm{}}{}}Z(\mu ,q)\mathrm{e}^{\mu L}\frac{\mathrm{d}\mu }{2\pi i}|_{q_{el}\left(f\right)}=L\frac{\mathrm{d}\mu _q}{\mathrm{d}q}|_{q_{el}\left(f\right)}.$$
(6)
Here function $`\mu _q\left(q\right)`$ again corresponds to the pole in $`Z(\mu ,q)`$, i.e. it is inverse to $`q_\mu \left(\mu \right)`$. Explicitly,

$$\mu _q\left(q\right)=\frac{1}{2}\left[\frac{ϵ}{2}+q\sqrt{\left(\frac{ϵ}{2}q\right)^2+2W\left(q\right)}\right].$$
(7)
This yields the following result for the free length as a function of tension:

$$\frac{l}{L}=\frac{1}{2}\left(1\frac{q_{el}ϵ/2+W^{}\left(q_{el}\right)}{\sqrt{\left(q_{el}ϵ/2\right)^2+2W\left(q_{el}\right)}}\right).$$
(8)
Here $`W^{}\mathrm{d}W/\mathrm{d}q`$. Note that from the definition of function $`W`$, Eq. (5), one can relate its logarithmic derivative to the average length of the loop:

$$l_{loop}(q)=\frac{W^{}}{W}$$
(9)
If $`l`$ is known, one can easily find the relative elongation of the chain, i.e. the ratio of the end-to-end distance $`R`$ to the total chain length $`L`$, which is observable experimentally:

$$\frac{R}{L}=xl=\frac{1}{2}\frac{q_{el}}{f}\left(1\frac{q_{el}ϵ/2+W^{}\left(q_{el}\right)}{\sqrt{\left(q_{el}ϵ/2\right)^2+2W\left(q_{el}\right)}}\right)$$
(10)
Here $`x=q_{el}/f`$ is the relative elongation of the free portion of the chain.

According to Eq. (8), in the strong stretching limit ($`q_{el}\mathrm{}`$) the chain becomes completely ”free”: $`lL`$. Further examination of our expression for the free length reveals its peculiar behavior near the point $`q_{el}=ϵ/2`$. In fact, in the limit of vanishing $`W`$ (i.e. very high energy cost of a loop), $`l\left(q_{el}\right)`$ becomes a step function changing from $`0`$ to $`L`$ at that point. In a realistic situation, it is transformed into a crossover whose width depends on $`W`$, as

$$\delta _q=\sqrt{2W\left(ϵ/2\right)}.$$
(11)
Since the location of that crossover corresponds to the point were the hybridization free energy is exactly equal to the elastic one, we conclude that this behavior is directly related to the first-order unzipping transition of dsDNA. The transition is transformed into the crossover due to the finite size of the hybridized segments.

Another important feature of our result is that the free fraction of the chain $`l/L`$ goes to zero at finite tension $`q_{el}=q^{}`$. According to Eq. (8) the condition for this to happen is,

$`q^{}ϵ/2`$ $`=`$ $`{\displaystyle \frac{W\left(q^{}\right)}{W^{}\left(q^{}\right)}}{\displaystyle \frac{W^{}\left(q^{}\right)}{2}}=`$
$`{\displaystyle \frac{1}{l_{loop}(q^{})}}{\displaystyle \frac{l_{loop}(q^{})}{l_0^2}}W\left(q^{}\right)`$
This point corresponds to the second order phase transition, which has been reported in the earlier studies of the problem. The crucial observation is that this transition is physically distinct from the unzipping crossover. It may be viewed as a precursor of the force-induced denaturation. Indeed, even when the tension in the free segments is still insufficient to overcome the binding energy $`ϵ`$, one can convert a finite fraction of the chain into the free length without breaking any bonds. Namely, since there is a finite density of loops at the folded ssDNA, one can simply ”move” the unbound bases from the loops to the free segment. This will only result in an entropy loss, but will not reduce the interaction energy.

Indeed, if the basepairing energy is negative, the magnitude of the critical tension is somewhat lower ($`\left|q^{}\right|<ϵ/2`$ ) than that at the unzipping point:

$$q^{}\frac{ϵ}{2}\frac{1}{l_{loop}(q^{})}$$
(13)
The free segments of the chain exposed to the external stretching can be viewed as topologically distinct objects (”vortices”), which separates the system onto independently folded domains. The effective interaction potential of two consequent vortices is determined by the free energy of the folded region between them. At the point $`q^{}`$, the typical separation between the vortices along the chain coordinate, i.e. the size of the separable domains, diverges. This folding-unfolding transition occurs as a result of competition between the elastic tension and folding entropy, which grows with the domain size.

Interestingly, Eq. (III) has physical solutions even for positive interaction energy, i.e. when the basepairing is energetically unfavorable. It follows form that fact that for $`l_{loop}\mathrm{}`$, the generic behavior of looping free energy is $`F_{loop}(l)3/2\mathrm{log}l`$, (for an ideal Gaussian chain). As a result, $`W\left(q\right)`$ remains finite for $`q0`$ , while $`W^{}`$ and $`l_{loop}(q^{})`$ are diverging, as $`q^{\nu 2}`$. Therefore, according to Eq. (III), there is a finite tension at which the unfolding transition takes place, for $`ϵ>0`$. The asymptotic relationship between $`ϵ`$ and $`q^{}`$ in this regime is,

$$l_{loop}(q^{})\frac{ϵl_0^2}{2}W\left(0\right)$$
(14)
This yields a power law dependence of the critical tension on $`ϵ`$: $`q^{}ϵ^2`$. Note however that our conclusion about the unfolding transition at positive values of basepairing energy, may well be a result of limitations of the model.

## IV Application to Worm-Like Chain model

As an example, we discuss the application of the above approach to the particular case of WLC model. Its Hamiltonian is given by

$$H=\underset{0}{\overset{L}{}}\left[\frac{l_p}{2}\left(\frac{^2𝐫}{s^2}\right)^2\right]ds$$
(15)
were $`l_p`$ is persistence length, and $`𝐫\left(s\right)`$ defines the spatial conformation of the chain, subjected to constrain $`\left|𝐫/s\right|=1`$. For this model, Marko and Siggia semiflex  have proposed the following interpolative relationship between the stretching force $`f`$ and relative extension $`xR/L`$.

$$f\left(x\right)=\frac{1}{l_p}\left(\frac{1}{4}\left[\frac{1}{\left(1x\right)^2}1\right]+x\right)$$
(16)
From here, function $`q_{el}(f)`$ (which is one of the inputs for our theory), can be expressed in parametric form:

$$q_{el}(f)=\underset{0}{\overset{x}{}}f(x^{})𝑑x^{}xf\left(x\right)=\frac{x^2}{4l_p}\left[\frac{1}{\left(1x\right)^2}+2\right]$$
(17)
One has also to specify the loop free energy. An analytic interpolation for $`F_{loop}`$ was proposed in Ref. Yamakawa , in the context of the ring cyclization problem:

$$\mathrm{e}^{F_{loop}}\frac{v_0}{l_p^3}\{\begin{array}{c}4\pi ^3\left(\frac{2l_p}{l}\right)^6\mathrm{exp}\left(\frac{2\pi ^2l_p}{l}+\frac{l}{4l_p}\right),\text{ }l<4l_p\\ \left(\frac{3l_p}{\pi l}\right)^{3/2}\left[1\frac{11}{4}\frac{l_p}{l}+\frac{l_p^2}{5l^2}\right],\text{ }l>4l_p\end{array}$$
(18)
Here $`v_01\stackrel{̊}{A}^3`$ is the effective ”reaction volume” associated with the localization of the loop ends by the hydrogen bonding. We have found a simpler version of the interpolative expression, which gives a very good fit to the global behavior of the looping probability, $`\mathrm{e}^{F_{loop}}`$ (see Figure 2):

$$\mathrm{e}^{F_{loop}}v_0\left(\frac{3}{\pi l_p\left(ll_p\right)}\right)^{3/2}\mathrm{exp}\left(\frac{4.5}{l/l_p1}\right)\theta \left(ll_p\right)$$
(19)
Here $`\theta `$ is the step function.

Within this approximation, function $`W_{WLC}\left(q\right)`$ can be found analytically:

$$W\left(q\right)\frac{\alpha }{l_p^2}\mathrm{exp}\left[3\sqrt{2ql_p}+ql_p\right]$$
(20)
Here

$$\alpha =\frac{\sqrt{6}}{\pi }\frac{v_0}{l_0^3}\mathrm{e}^{\epsilon _0}$$
(21)
Note that $`\alpha `$ replaces three parameters of the original model, $`v_0`$, $`l_0`$, and energy $`\epsilon _0`$. Since $`\delta l_0`$, and $`\epsilon _0>0`$, this dimensionless parameter is expected to be small. It has a physical meaning of the effective reaction volume of the loop ends, in units of $`l_0^3`$.

Now that we have specified $`W_{WLC}\left(q\right)`$ and $`q(f)`$, Eqs. (6)-(7), can be used to find $`l(f)`$, together with force–extension curves, $`R(f)=l(f)x(f)`$. The fact that $`\alpha `$ is a small parameter allows us to simplify the results. In the regime of negative $`ϵ`$, a sharp unzipping crossover is expected. As we have discussed in the previous section, its characteristic width is given by

$$\delta _q=\sqrt{2W\left(ϵ/2\right)}=\frac{\sqrt{2\alpha }}{l_p}\mathrm{exp}\left[\left(6\sqrt{ϵl_p}+ϵl_p\right)/4\right]$$
(22)
In the vicinity of the crossover point, $`q_{el}=ϵ/2`$, the change in free length can be well described by the universal function of rescaled variable $`\mathrm{\Delta }=\left(qϵ/2\right)/\delta _q`$:

$$\frac{l}{L}\frac{1}{2}\left(1\frac{\mathrm{\Delta }}{\sqrt{\mathrm{\Delta }^2+1}}\right)$$
(23)
For large enough $`\mathrm{\Delta }`$, this universal behavior breaks down due to the proximity of the unfolding phase transition. The corresponding critical tension $`q^{}`$ is given by:

$$q_{WLC}^{}\frac{ϵ}{2}+\frac{1}{l_{loop}(ϵ/2)}\frac{ϵ}{2}+\frac{1}{l_p\left(1+3/\sqrt{ϵl_p}\right)}$$
(24)
Figure 3 shows the sharp crossover at $`\left|q(f)\right|=ϵ/2`$. Consistently with Eq. (22), its sharpness increases with lowering parameter $`\alpha `$. This can be associated with growth of the typical length of hybridized regions. The unzipping is clearly separated from second–order unfolding transition. While this crossover regime was not present at the early studies of the problem, it has been recently reported in Ref. muller . In that work, the traditional FJC-based model has been modified to include the effects of cooperativity, analogous to our parameter $`\epsilon _0`$. As we have discussed, the sharp crossover should be interpreted as unzipping (force induced denaturation), while the second-order transition corresponds to topological change (unfolding) which may be viewed as a precursor of the unzipping. This physical picture is consistent with the results of Ref. muller . On the other hand, our analysis disagrees with the conclusions of Ref. zhou , in which the first order phase transition was predicted for the regime of strong enough hybridization energy.

## V Model dependence of the results

Here we discuss how the above results may depend on the choice of the elastic description of ssDNA. It should be noted that such important features, as the unfolding transition and the unzipping crossover, are very robust and nearly independent of the model. Furthermore, it is well known the stretching curve of ssDNA may be fitted reasonably well by several models, e.g. extensible versions of FJC, WLC, or DPC. This implies that deduction of $`q_{el}\left(f\right)`$ from the existing and future experimental data is unlikely to provide a sensitive test for the possible models. On the other hand, we have seen that the loop free energy $`F_{loop}\left(l\right)`$ and consequently $`W\left(q\right)`$ are significant parameters of the problem. As we shall see, this parameters are very sensitive to the choice of the underlying elastic model.

In the case of Discreet Persistent Chain (DPC) model, we do not expect any significant deviation of $`F_{loop}\left(l\right)`$ or $`W\left(q\right)`$ from those obtained for WLC model, since the typical bending radius significantly exceeds the bond length. The (extensible) FJC model has been a standard framework in which the discussed problem has been studied so far. Nevertheless, here we briefly review the results of our theory for FJC, in order to identify the major model-dependent features. The freely joint chain consists of discreet bonds of length $`a=2l_p`$, whose orientations are mutually independent. The corresponding loop free energy can be written as,

$$\mathrm{exp}\left[F_{loop}(l)\right]2\left(\frac{3}{2\pi }\right)^{3/2}\frac{v_0}{l_p^2}\underset{n=1}{\overset{\mathrm{}}{}}\frac{\delta \left(l2nl_p\right)}{n^{3/2}}$$
(25)
The prefactor here ensures that the asymptotic behavior of the free energy at the large–loops limit coincides with the WLC result, given by Eq. (18). Now, one can find $`W\left(q\right)`$ for FJC model:

$$W\left(q\right)=\frac{3\alpha }{2\sqrt{\pi }l_p^2}\underset{n=1}{\overset{\mathrm{}}{}}\frac{\mathrm{exp}\left(2ql_pn\right)}{n^{3/2}}$$
(26)
For negative $`ϵ`$, the change of the elastic description results in a modest shift of the critical tension $`q^{}`$ at which the unfolding transition occurs:

$$q_{FJC}^{}\frac{ϵ}{2}+\frac{1}{l_{loop}(ϵ/2)}\frac{ϵ}{2}+\frac{1}{2l_p}$$
(27)
This should be compared to WLC result, Eq. (24).

While the position of the unzipping point, $`q_{el}=ϵ/2`$, is model independent, the width of the crossover is very sensitive to the behavior of $`W\left(q\right)`$. As one can see in Figure 4, the shapes of $`W\left(q\right)`$ curves are substantially different for WLC and FJC models. This difference arrises because of the relative suppression of the short loops in WLC case. What is especially remarkable is that the width of the unzipping crossover, $`\delta _q=\sqrt{2W\left(ϵ/2\right)}`$ decreases with $`ϵ`$ in a strongly model dependent manner. In fact, upon change of $`ϵl_p`$ from $`0`$ (dsDNA denaturation point) to $`3kT`$ (which roughly corresponds to physiological conditions for –GCGCGC– sequence), the ratio of $`\delta _q`$ for the two models changes by factor of $`3.5`$. Therefore, an experimental study of the unzipping crossover at variable conditions (e.g. temperature), would open a new possibility of testing the plausible models of ssDNA elasticity.

## VI Conclusions

In this paper, we have discussed the effects of basepairing on the stretching behavior of ssDNA, within a theoretical framework compatible with an arbitrary underlying model of chain elasticity. Our conclusion is that in a generic case, the stretching curves exhibits two related but distinct feature: the second–order *unfolding* phase transition, and the sharp *unzipping* crossover. The latter is reminiscent of the first–order transition in dsDNA, as well as to the mechanical response of non-random RNA moleculesHwa . On the other hand, we have interpret the unfolding as a topological transition. At the critical point, the typical size of independently folded domains diverges (in the thermodynamic limit). This transition is due to the competition of conformational entropy and elastic free energy, and it is expected to occur even in the regime when basepairing is energetically unfavorable.

In the light of our results, one can see a clear relationship between the three types of the force-induced denaturation: (i) unzipping of dsDNAunzip1 -unzip , (ii) denaturation of RNA with a preferred secondary structureHwa , and (iii) stretching a self–complimentary or random ssDNA. While in the case of dsDNA the unzipping occurs as a first order transition, it becomes a crossover for the two other cases. The width of the crossover is defined by the typical length of a single hybridized region. We expect this width to be sensitive to the sequence of ssDNA/RNA. In fact, the force-induced denaturation of RNA Hwa  was predicted to show a sequence of unzipping steps. It follows from our discussion that the sharpness of those steps may be even more pronounced than was originally predicted within FJC-based model. In the case of ssDNA, the sequence disorder must result in smearing of the unzipping crossover. Because of its entropic nature, the unfolding transition is expected only in the case of ssDNA (or long RNA, in molten phase hwa-RNA ).

At present, the experimental indications of the second order unfolding transition are not conclusive enough ssDNAexp -ssDNAexp1 . On the other hand, experiments with uniform self–complimentary DNA show a clear manifestation of the sharp unzipping crossover ssDNAexp2 . However, their precision is still insufficient to make a quantitative comparison with the theory, and to distinguish between different underlying elastic models. Based on our theory, one may extract this information by performing a systematic experimental study of the unzipping behavior for various values of hybridization energy (e.g. various temperatures). As we have shown, the width of the crossover is very sensitive to the energy cost of the hairpin loop.

###### Acknowledgements.

Acknowledgments. The author thanks B. Shraiman, D. Lubensky, J.Marko, and E. Siggia for valuable discussions.


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# Twist disclination in the field theory of elastoplasticity

## 1 Introduction

Disclinations are very important and interesting lattice defects. They may be defects in warped and twisted materials. Disclinations have been investigated in the context of applications to liquid crystals as twisting discontinuities , Abrikosov lattices formed by magnetic flux lines in the mixed state of type-II superconductors , polymers by chain kinking and twisting of molecules , Bloch wall lattices , biological structures , amorphous bodies  and rotation plastic deformations . Because disclinations cause strong elastic distortions and lattice bending it seems that very strong distortions are necessary in order to realize disclinations in crystals.

A disclination is characterized by a closure failure of the rotation for a closed circuit round the disclination line. There are wedge and twist disclinations. If the Frank angle (rotation failure) of the disclination is a symmetry angle of lattice, then the disclination is called a perfect disclination. Such disclinations have been introduced by Anthony  and deWit . In the case of a twist disclination the rotation axis is perpendicular to the disclination line. The smallest value of the Frank vector is $`\pi /2`$ in a cubic lattice and $`\pi /3`$ in a hexagonal lattice. If the Frank angle is not a symmetry angle of lattice, the disclination is called partial disclination. They play an important role, e.g., in building of twin boundaries (see, e.g., ). Disclinations correspond, in general, to Volterra’s distortions of the second kind (see also ). Thus, these defects are of rotational type. They are different from the so-called Frank’s (spin) disclinations which are elementary defects in liquid crystals (see ).

The traditional description of elastic fields produced by defects (e.g. dislocations, disclinations and cracks) is based on the classical theory of linear elasticity. However, classical elasticity breaks down near the defect line and leads to singularities. This is unfortunate since the defect core is a very important region in the theory of defects. Of course, such singularities are unphysical and an improved model of defects should eliminate them.

On the other hand, there are other non-standard continuum models of defects, e.g., the nonlocal continuum model , the strain gradient elasticity  and the field theory of elastoplasticity which has been developed from the gauge theory of defects . All these theories are successfully applied to the description of screw and edge dislocations. In this context the stresses have no singularities at the dislocation line. In addition, the dislocation core arises naturally. In particular, the field theory of elastoplasticity is a gauge theory of defects in which the defects cause plasticity. The corresponding gauge fields may be identified with the plastic distortion. By the help of this theory the elastic and plastic part of the total distortion can be calculated. The total distortion is defined in terms of a displacement and consists of the elastic and plastic part. In the case of dislocations (see, e.g., ) the elastic distortion is continuous even in the dislocation core and the plastic part becomes discontinuous. But in the case of disclinations the situation is less complete worked out. The stresses of straight wedge and twist disclinations have been calculated by Povstenko  in the framework of Eringen’s nonlocal elasticity and by Gutkin and Aifantis  by the help of strain gradient elasticity. However, no rotation and displacement vectors, no bend-twist and no disclination and dislocation density tensors were obtained in their works. In a recent paper  the wedge disclination has been investigated in the field theory of elastoplasticity. It was possible to calculate all characteristic field quantities. It has been seen that the disclination core may be defined quite natural in this framework.

In this paper we want to extend our study for a straight twist disclination. We use the field theory of elastoplasticity to find nonsingular solutions for the stress and strain fields and the rotation and displacement fields. In addition, we investigate the relation to gauge theory of defects. We use the stress function method and hope to close the gap between the non-local and strain gradient results for the case of a straight twist disclination. In this framework we want to work out all geometric quantities of a twist disclination.

## 2 Basic equations

In this section we apply the field theory of elastoplasticity to the case of a straight twist disclination. In elastoplasticity the elastic distortion is given by

$`\beta _{ij}=_ju_i+\stackrel{~}{\beta }_{ij}.`$ (2.1)
It is an additive decomposition of the elastic distortion into compatible and purely incompatible distortion. This decomposition can be justified by the help of the gauge theory of defects . The displacement field $`u_i`$ gives rise to a compatible distortion and the tensor $`\stackrel{~}{\beta }_{ij}`$ is the proper incompatible part of the elastic distortion.

The Burgers vector $`b_i`$ is defined by the help of the distortion tensor

$`b_i={\displaystyle _\gamma }\beta _{ij}dx_j,`$ (2.2)
where $`\gamma `$ denotes the Burgers circuit. In elastoplasticity the linear elastic strain tensor is given by means of the incompatible distortion tensor (2.1) according to

$`E_{ij}\beta _{(ij)}={\displaystyle \frac{1}{2}}\left(_iu_j+_ju_i+\stackrel{~}{\beta }_{ij}+\stackrel{~}{\beta }_{ji}\right),E_{ij}=E_{ji}.`$ (2.3)
The force stress is the response quantity to elastic strain and is given by the (generalized) Hooke’s law for an isotropic medium

$`\sigma _{ij}=2\mu \left(E_{ij}+{\displaystyle \frac{\nu }{12\nu }}\delta _{ij}E_{kk}\right),\sigma _{ij}=\sigma _{ji},`$ (2.4)
where $`\mu `$, $`\nu `$ are shear modulus and Poisson’s ration, respectively. The force stress satisfies the force equilibrium condition

$`_j\sigma _{ij}=0.`$ (2.5)
The inverse of Hooke’s law reads

$`E_{ij}={\displaystyle \frac{1}{2\mu }}\left(\sigma _{ij}{\displaystyle \frac{\nu }{1+\nu }}\delta _{ij}\sigma _{kk}\right).`$ (2.6)
In the conventional disclination theory  the torsion tensor (linear version of Cartan’s torsion) is defined by

$`\alpha _{ij}:=ϵ_{jkl}\left(_k\beta _{il}+ϵ_{ilm}\phi _{mk}^{}\right)=ϵ_{jkl}\left(_k\stackrel{~}{\beta }_{il}+ϵ_{ilm}\phi _{mk}^{}\right).`$ (2.7)
Anthony called it the disclination torsion (see ). On the other hand, it is sometimes called dislocation density in the theory of disclinations (see, e.g., ). The $`\phi _{ij}^{}`$ was introduced by Mura  as “plastic rotation” and deWit  called this quantity “disclination loop density”. The field $`\stackrel{~}{\beta }_{ij}`$ may be identified with deWit’s “dislocation loop density”. For a dislocation it yields $`\phi _{ij}^{}=0`$ and then (2.7) has the shape of a proper dislocation density. Using the elastic bend-twist tensor (see, e.g., )

$`k_{ij}=_j\omega _i\phi _{ij}^{},`$ (2.8)
with the rotation vector

$`\omega _i={\displaystyle \frac{1}{2}}ϵ_{ijk}\beta _{jk},`$ (2.9)
Eq. (2.7) can be rewritten according to (see also )

$`\alpha _{ij}=ϵ_{jkl}\left(_kE_{il}+ϵ_{iml}k_{mk}\right)=ϵ_{jkl}_kE_{il}+\delta _{ij}k_{ll}k_{ji}.`$ (2.10)
The index $`i`$ indicates the direction of the Burgers vector, $`j`$ the dislocation line direction. Thus, the diagonal components of $`\alpha _{ij}`$ represent screw dislocations, the off-diagonal components edge dislocations.

The so-called disclination density tensor of a discrete disclination is defined by

$`\mathrm{\Theta }_{ij}:=ϵ_{jmn}_mk_{in}=ϵ_{jmn}_m\phi _{in}^{}.`$ (2.11)
The index $`i`$ indicates the direction of the Frank vector, $`j`$ the disclination line direction. Thus, the diagonal components of $`\mathrm{\Theta }_{ij}`$ represent wedge disclinations, the off-diagonal components twist disclinations. The Frank vector $`\mathrm{\Omega }_i`$ is defined by the help of the elastic bend-twist tensor

$`\mathrm{\Omega }_i={\displaystyle _\gamma }k_{ij}dx_j.`$ (2.12)
Consequently, the dislocation density and the disclination density satisfy the following compatibility equations (1st and 2nd Bianchi identities)

$`_j\alpha _{ij}`$ $`ϵ_{ikl}\mathrm{\Theta }_{kl}=0,`$ (2.13)
$`_j\mathrm{\Theta }_{ij}=0.`$ (2.14)
On the other hand, the theory of defects (dislocations and disclinations) can be considered as a gauge model of defects in solids . The gauge group is the group $`ISO(3)=T(3)\times SO(3)`$ ($`T(3)`$ – three-dimensional translational group, $`SO(3)`$ – three-dimensional rotational group and $`\times `$ denotes the semi-direct product). In this framework, we are able to decompose the incompatible distortion (2.1). Namely, the incompatible distortion takes the (linearized) form

$`\stackrel{~}{\beta }_{ij}=\varphi _{ij}+ϵ_{ikl}W_{kj}x_l,`$ (2.15)
where $`\varphi _{ij}`$ and $`W_{ij}`$ are the translational and rotational gauge fields, respectively. More precisely, $`\varphi _{ij}`$ is the translational part of the generalized affine connection  and $`W_{ij}`$ the rotational connection (see also ). The torsion and the disclination density tensor are defined by

$`\alpha _{ij}=ϵ_{jkl}_k\varphi _{il}+ϵ_{ikl}\mathrm{\Theta }_{kj}x_l,`$ (2.16)
$`\mathrm{\Theta }_{ij}=ϵ_{jmn}_mW_{in}.`$ (2.17)
The disclination density tensor (2.17) is the linearized Riemann-Cartan curvature tensor or equivalent the corresponding Einstein tensor. It can be seen that a non-vanishing disclination tensor (2.17) gives a contribution to the torsion tensor (2.16). This piece may be called the disclination torsion. Therefore, the torsion (2.16) has a contribution from both the translational sector (=dislocations) and the rotational sector (=disclinations). Of course, in the case of dislocations (teleparallelism), $`\mathrm{\Theta }_{ij}=0`$, the disclination torsion is zero and only the first piece in (2.16), which is the proper dislocation density tensor, gives a non-vanishing contribution. If we compare Eq. (2.11) with (2.17), we may identify (see also )

$`W_{ij}\phi _{ij}^{}.`$ (2.18)
Using Eqs. (2.15), (2.17) and (2.18), one is able to prove the equivalence between (2.10) and (2.16).

The basic equation for the force stress in an isotropic medium is the following inhomogeneous Helmholtz equation

$`(1\kappa ^2\mathrm{\Delta })\sigma _{ij}=\stackrel{}{\sigma }{}_{ij}{}^{},\kappa ^2={\displaystyle \frac{2\mu }{a_1}},`$ (2.19)
where $`\stackrel{}{\sigma }_{ij}`$ is the stress tensor obtained for the same traction boundary-value problem within the theory of classical elasticity. It is important to note that (2.19) agrees with the field equation for the stress field in Eringen’s nonlocal elasticity  and in gradient elasticity . The factor $`\kappa ^1`$ has the physical dimension of a length and it defines, therefore, an internal characteristic length. If we consider the two-dimensional problem and using Green’s function of the two-dimensional Helmholtz equation, we may solve the field equation for every component of the stress field (2.19) by the help of the convolution integral:

$`\sigma _{ij}(r)={\displaystyle _V}\alpha (rr^{})\stackrel{}{\sigma }{}_{ij}{}^{}(r^{})\mathrm{d}v(r^{}),`$ (2.20)
with the two-dimensional Green’s function

$`\alpha (rr^{})`$ $`={\displaystyle \frac{\kappa ^2}{2\pi }}K_0(\kappa (rr^{})),`$ (2.21)
with $`r=\sqrt{x^2+y^2}`$. Here $`K_n`$ is the modified Bessel function of the second kind and $`n=0,1,\mathrm{}`$ denotes the order of this function. Thus,

$`\left(1\kappa ^2\mathrm{\Delta }\right)\alpha (r)=\delta (r),`$ (2.22)
where $`\delta (r):=\delta (x)\delta (y)`$ denotes the two-dimensional Dirac delta function. In this way, we deduce Eringen’s so-called nonlocal constitutive relation for a linear homogeneous, isotropic solid with Green’s function (2.21) as nonlocal kernel. This kernel (2.21) has its maximum at $`r=r^{}`$ and describes the nonlocal interaction. Its two-dimensional volume-integral yields

$`{\displaystyle _V}\alpha (rr^{})dv(r)=1,`$ (2.23)
and is the normalization condition of the nonlocal kernel. In the classical limit ($`\kappa ^10`$), it becomes the Dirac delta function

$`\underset{\kappa ^10}{lim}\alpha (rr^{})=\delta (rr^{}).`$ (2.24)
Note that Eringen  found the two-dimensional kernel (2.21) by giving the best match with the Born-Kármán model of the atomic lattice dynamics and the atomistic dispersion curves. He used the choice $`e_0=0.39`$ for the length

$`\kappa ^1=e_0a,`$ (2.25)
where $`a`$ is an internal length (e.g. atomic lattice parameter) and $`e_0`$ is a material constant.

Using the inverse of the generalized Hooke’s law (2.6) and (2.19), we obtain an inhomogeneous Helmholtz equation for every component of the strain tensor (see )

$`(1\kappa ^2\mathrm{\Delta })E_{ij}=\stackrel{}{E}{}_{ij}{}^{},`$ (2.26)
where $`\stackrel{}{E}_{ij}`$ is the classical strain tensor. Equation (2.26) is similar to the equation for the strain in gradient theory used by Gutkin and Aifantis  if we identify $`\kappa ^2`$ with the gradient coefficient (see, e.g., equation (4) in ). Since the strain tensor fulfils an inhomogeneous Helmholtz equation, we may rewrite (2.26) as a nonlocal relation for the strain

$`E_{ij}(r)={\displaystyle _V}\alpha (rr^{})\stackrel{}{E}{}_{ij}{}^{}(r^{})\mathrm{d}v(r^{}),`$ (2.27)
which is similar to the nonlocal relation for the stress (2.19). Thus, field theory of elastoplasticity may be considered as a nonlocal theory for the stress as well as the strain tensor. In contrast to Eringen’s nonlocal theory where only the stress tensor has a nonlocal form. We assume that the stress and strain fields at infinity should have the same form for both the classical and elastoplastic field theory.

## 3 Classical solution

In this section we present the “classical” stress field for a straight twist disclination in an infinitely extended isotropic body by the help of the stress function method. We assume the disclination line is along the z-axis and the Frank vector has the following form $`𝛀(0,\mathrm{\Omega },0)`$. In contrast to the case of a wedge disclination or screw and edge dislocations, the situation is not really a two-dimensional problem for the twist disclination. In the case of a straight twist disclination the three-dimensional space may be considered as a product of the two-dimensional $`xy`$-plane and the independent one-dimensional $`z`$-line . In this situation the $`z`$-axis plays a peculiar role.

The classical solution for the elastic stress fields was originally given by deWit

$`\stackrel{}{\sigma }{}_{xx}{}^{}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{zy\left(y^2+3x^2\right)}{r^4}},`$ (3.1)
$`\stackrel{}{\sigma }{}_{yy}{}^{}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{zy\left(y^2x^2\right)}{r^4}},`$ (3.2)
$`\stackrel{}{\sigma }{}_{xy}{}^{}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{zx\left(x^2y^2\right)}{r^4}},`$ (3.3)
$`\stackrel{}{\sigma }{}_{zz}{}^{}={\displaystyle \frac{\mu \mathrm{\Omega }\nu }{\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}},`$ (3.4)
$`\stackrel{}{\sigma }{}_{zx}{}^{}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{xy}{r^2}},`$ (3.5)
$`\stackrel{}{\sigma }{}_{zy}{}^{}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}\{(12\nu )\mathrm{ln}r+{\displaystyle \frac{x^2}{r^2}}\}.`$ (3.6)
Obviously, the expressions (3.1)–(3.4) contain the classical singularity $`r^1`$ and a logarithmic singularity $`\mathrm{ln}r`$ in (3.6). Thus, the classical elastic stress is infinite at the disclination line. The reason is that the classical theory of elasticity breaks down in the disclination core so that in the defect core region classical elasticity fails to apply. Usually, the radius of this region is estimated by means of atomic models. Due to the unphysical singularities it is erroneous to argue that the stress has a maximum/minimum value at the defect line.

For the situation of the strain condition, $`\stackrel{}{E}{}_{zz}{}^{}=0`$, Eqs. (3.1)–(3.6) can be calculated by using the so-called stress function method in the following form

$`\stackrel{}{\sigma }{}_{ij}{}^{}=\left(\begin{array}{ccc}_{yy}^2\stackrel{}{f}& _{xy}^2\stackrel{}{f}& _y\stackrel{}{F}\\ _{xy}^2\stackrel{}{f}& _{xx}^2\stackrel{}{f}& _x\stackrel{}{F}+_z\stackrel{}{g}\\ _y\stackrel{}{F}& _x\stackrel{}{F}+_z\stackrel{}{g}& \stackrel{}{p}\end{array}\right).`$ (3.10)
The stress is given in terms of the stress functions $`\stackrel{}{f}`$, $`\stackrel{}{F}`$, $`\stackrel{}{g}`$ and $`\stackrel{}{p}`$. In order to satisfy the force equilibrium the stress $`\stackrel{}{\sigma }_{zz}`$ has to fulfil the condition

$`\stackrel{}{p}=\nu \mathrm{\Delta }\stackrel{}{f}=_y\stackrel{}{g},`$ (3.11)
where $`\mathrm{\Delta }_{xx}^2+_{yy}^2`$ denotes the two-dimensional Laplacian. The “classical” stress functions for the stress fields (3.10) are

$`\stackrel{}{f}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}zy\mathrm{ln}r,`$ (3.12)
$`\stackrel{}{F}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}x\mathrm{ln}r,`$ (3.13)
$`\stackrel{}{g}={\displaystyle \frac{\mu \mathrm{\Omega }\nu }{\pi (1\nu )}}z\mathrm{ln}r.`$ (3.14)
They satisfy the following two-dimensional differential equations

$`\mathrm{\Delta }\mathrm{\Delta }\stackrel{}{f}`$ $`={\displaystyle \frac{2\mu \mathrm{\Omega }z}{(1\nu )}}_y\delta (r),`$ (3.15)
$`\mathrm{\Delta }\mathrm{\Delta }\stackrel{}{F}`$ $`={\displaystyle \frac{2\mu \mathrm{\Omega }}{(1\nu )}}_x\delta (r),`$ (3.16)
$`\mathrm{\Delta }\stackrel{}{g}`$ $`={\displaystyle \frac{2\mu \mathrm{\Omega }\nu z}{(1\nu )}}\delta (r).`$ (3.17)
Thus, $`\stackrel{}{f}`$ and $`\stackrel{}{F}`$ are biharmonic stress functions and $`\stackrel{}{g}`$ is a harmonic one. We see that $`\stackrel{}{F}`$ is an Airy stress function, $`\stackrel{}{f}`$ is an Airy stress function multiplied by $`z`$ and on the other hand $`\stackrel{}{g}`$ is a Prandtl stress function multiplied by $`z`$ (up to constant pre-factors).

For convenience we give the classical elastic strain of the straight twist disclination (see )

$`\stackrel{}{E}{}_{xx}{}^{}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\{(12\nu )+{\displaystyle \frac{2x^2}{r^2}}\},`$ (3.18)
$`\stackrel{}{E}{}_{yy}{}^{}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\{(12\nu ){\displaystyle \frac{2x^2}{r^2}}\},`$ (3.19)
$`\stackrel{}{E}{}_{xy}{}^{}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zx}{r^2}}\{1{\displaystyle \frac{2y^2}{r^2}}\},`$ (3.20)
$`\stackrel{}{E}{}_{zx}{}^{}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{xy}{r^2}},`$ (3.21)
$`\stackrel{}{E}{}_{zy}{}^{}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}\{(12\nu )\mathrm{ln}r+{\displaystyle \frac{x^2}{r^2}}\},`$ (3.22)
which contains the “classical” singularities at $`r=0`$.

## 4 Nonsingular solution

In this section we want to consider the twist disclination in the elastoplastic field theory to find modified solutions without the “classical” singularities. The modified solutions are used to estimate the extent of disclination core, thus providing information which cannot be obtained by using classical elasticity theory.

We make for the modified stress field an ansatz in terms of unknown stress functions which has the same form as the classical stress field (3.10)

$`\sigma _{ij}=\left(\begin{array}{ccc}_{yy}^2f& _{xy}^2f& _yF\\ _{xy}^2f& _{xx}^2f& _xF+_zg\\ _yF& _xF+_zg& p\end{array}\right),`$ (4.4)
with the relation

$`p=\nu \mathrm{\Delta }f=_yg.`$ (4.5)
Substituting (4.4) and (3.10) into (2.19) we obtain three inhomogeneous Helmholtz equations for the unknown stress functions

$`\left(1\kappa ^2\mathrm{\Delta }\right)f`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}zy\mathrm{ln}r,`$ (4.6)
$`\left(1\kappa ^2\mathrm{\Delta }\right)F`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}x\mathrm{ln}r,`$ (4.7)
$`\left(1\kappa ^2\mathrm{\Delta }\right)g`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }\nu }{\pi (1\nu )}}z\mathrm{ln}r.`$ (4.8)
The inhomogeneous parts of (4.6)–(4.8) are the classical stress functions. Using the same procedure as in the case of a straight edge dislocation (see ) in order to solve the inhomogeneous Helmholtz equations, we can find the solutions of (4.6)–(4.8). The solutions for the modified stress functions of a straight twist disclination are given by

$`f`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}zy\left\{\mathrm{ln}r+{\displaystyle \frac{2}{\kappa ^2r^2}}\left(1\kappa rK_1(\kappa r)\right)\right\},`$ (4.9)
$`F`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}x\left\{\mathrm{ln}r+{\displaystyle \frac{2}{\kappa ^2r^2}}\left(1\kappa rK_1(\kappa r)\right)\right\},`$ (4.10)
$`g`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }\nu }{\pi (1\nu )}}z\left\{\mathrm{ln}r+K_0(\kappa r)\right\},`$ (4.11)
where the first pieces are the classical stress functions (3.12)–(3.14).

By means of Eq. (4.4) and the stress functions (4.9)–(4.11), we are able to calculate the modified stress of a straight twist disclination. So we find for the elastic stress in Cartesian coordinates

$`\sigma _{xx}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{zy}{r^4}}\left\{\left(y^2+3x^2\right)+{\displaystyle \frac{4}{\kappa ^2r^2}}\left(y^23x^2\right)2y^2\kappa rK_1(\kappa r)2\left(y^23x^2\right)K_2(\kappa r)\right\},`$ (4.12)
$`\sigma _{yy}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{zy}{r^4}}\left\{\left(y^2x^2\right){\displaystyle \frac{4}{\kappa ^2r^2}}\left(y^23x^2\right)2x^2\kappa rK_1(\kappa r)+2\left(y^23x^2\right)K_2(\kappa r)\right\},`$ (4.13)
$`\sigma _{xy}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{zx}{r^4}}\left\{\left(x^2y^2\right){\displaystyle \frac{4}{\kappa ^2r^2}}\left(x^23y^2\right)2y^2\kappa rK_1(\kappa r)+2\left(x^23y^2\right)K_2(\kappa r)\right\},`$ (4.14)
$`\sigma _{zz}={\displaystyle \frac{\mu \mathrm{\Omega }\nu }{\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\left\{1\kappa rK_1(\kappa r)\right\},`$ (4.15)
$`\sigma _{zx}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{xy}{r^2}}\left\{1{\displaystyle \frac{2}{\kappa ^2r^2}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\},`$ (4.16)
$`\sigma _{zy}={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}\left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+{\displaystyle \frac{x^2}{r^2}}{\displaystyle \frac{\left(x^2y^2\right)}{\kappa ^2r^4}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\}.`$ (4.17)
These stresses are plotted in Fig. 1. If we identify $`\kappa 1/\sqrt{c}`$ ($`c`$ is the gradient coefficient used by Gutkin and Aifantis), the components of the stress (4.12)–(4.17) are in agreement with the stress field obtained by Gutkin and Aifantis  in the framework of strain gradient elasticity by using the Fourier transform method. It is interesting to note that the stresses (4.12)–(4.15) caused by the straight twist disclination with the Frank vector $`𝛀(0,\mathrm{\Omega },0)`$ coincide with the stresses due to the straight edge dislocation with the Burgers vector $`𝒃(b,0,0)`$ replacing $`\mathrm{\Omega }z`$ by $`b`$ (compare with equations (3.15)–(3.18) in ). The trace of the stress tensor $`\sigma _{kk}=\sigma _{xx}+\sigma _{yy}+\sigma _{zz}`$ produced by the twist disclination in an isotropic medium is

$`\sigma _{kk}={\displaystyle \frac{\mu \mathrm{\Omega }(1+\nu )}{\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\left\{1\kappa rK_1(\kappa r)\right\}.`$ (4.18)
We may now discuss some details of the stresses near the disclination core region in the $`xy`$-plane. The stresses (4.12)–(4.15) vanish at the disclination line instead of being singular as predicted by classical elasticity. Every component of (4.12)–(4.15) have a maximum and a minimum near the disclination line. Because the extreme values are of opposite sign a zero point must be at the defect line. In addition, the stress (4.17) has a maximum value at the disclination line. The extreme values may serve as a measure of critical stress level at which fracture or failure can occur. Contrary to classical elasticity, stresses (4.12)–(4.17) are finite at the defect line. Therefore, the stress fields have no artificial singularities at the core and the maximum stress occurs at a short distance away from the disclination line (see Fig. 1).

In fact, when $`r0`$, we have

$`K_0(\kappa r)\left[\gamma +\mathrm{ln}{\displaystyle \frac{\kappa r}{2}}\right],K_1(\kappa r){\displaystyle \frac{1}{\kappa r}},K_2(\kappa r){\displaystyle \frac{1}{2}}+{\displaystyle \frac{2}{(\kappa r)^2}},`$
and thus $`\sigma _{ij}0`$. Here $`\gamma `$ denotes the Euler constant. It can be seen that the stresses have the following extreme values in the $`xy`$-plane: $`|\sigma _{xx}(0,y)|0.546\kappa \frac{\mu \mathrm{\Omega }z}{2\pi (1\nu )}`$ at $`|y|0.996\kappa ^1`$, $`|\sigma _{yy}(0,y)|0.260\kappa \frac{\mu \mathrm{\Omega }z}{2\pi (1\nu )}`$ at $`|y|1.494\kappa ^1`$, $`|\sigma _{xy}(x,0)|0.260\kappa \frac{\mu \mathrm{\Omega }z}{2\pi (1\nu )}`$ at $`|x|1.494\kappa ^1`$, $`|\sigma _{zz}(0,y)|0.399\kappa \frac{\mu \mathrm{\Omega }\nu z}{\pi (1\nu )}`$ at $`|y|1.114\kappa ^1`$ and $`|\sigma _{kk}(0,y)|0.399\kappa \frac{\mu \mathrm{\Omega }(1+\nu )z}{\pi (1\nu )}`$ at $`|y|1.114\kappa ^1`$. The stresses $`\sigma _{xx}`$, $`\sigma _{yy}`$ and $`\sigma _{xy}`$ are modified near the disclination core ($`0r12\kappa ^1`$). The stress $`\sigma _{zz}`$ and the trace $`\sigma _{kk}`$ are modified in the region: $`0r6\kappa ^1`$. Far from the disclination line ($`r12\kappa ^1`$) the modified and the classical solutions of the stress of a twist disclination coincide. In addition, it can be seen that at $`z=0`$ the stresses (4.12)–(4.15) are zero. The stress $`\sigma _{zy}`$ has at $`r=0`$ the maximum value: $`\sigma _{zy}(0)\frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}[(12\nu )(\gamma +\mathrm{ln}\frac{\kappa }{2})\frac{1}{2}]`$ and with $`\nu =0.3`$: $`\sigma _{zy}(x,0)\frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}[0.4\mathrm{ln}\kappa 0.546]`$ (see Fig. 1e where a constant term proportional to $`\mathrm{ln}\kappa `$ is dropped out). Consequently, one can equate the maximum shear stresses to the cohesive shear stresses to obtain conditions to produce a disclination of single atomic distance.

Due to the two-dimensional symmetry it is convenient to express the stresses in cylindrical coordinates. The stress tensor has the following form in cylindrical coordinates

$`\sigma _{rr}`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{z\mathrm{sin}\phi }{r}}\left\{1{\displaystyle \frac{4}{\kappa ^2r^2}}+2K_2(\kappa r)\right\},`$ (4.19)
$`\sigma _{r\phi }`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{z\mathrm{cos}\phi }{r}}\left\{1{\displaystyle \frac{4}{\kappa ^2r^2}}+2K_2(\kappa r)\right\},`$ (4.20)
$`\sigma _{\phi \phi }`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}{\displaystyle \frac{z\mathrm{sin}\phi }{r}}\left\{1+{\displaystyle \frac{4}{\kappa ^2r^2}}2K_2(\kappa r)2\kappa rK_1(\kappa r)\right\},`$ (4.21)
$`\sigma _{zz}`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }\nu }{\pi (1\nu )}}{\displaystyle \frac{z\mathrm{sin}\phi }{r}}\left\{1\kappa rK_1(\kappa r)\right\},`$ (4.22)
$`\sigma _{zr}`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}\mathrm{sin}\phi \left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+{\displaystyle \frac{2}{\kappa ^2r^2}}K_2(\kappa r)\right\},`$ (4.23)
$`\sigma _{z\phi }`$ $`={\displaystyle \frac{\mu \mathrm{\Omega }}{2\pi (1\nu )}}\mathrm{cos}\phi \left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+1{\displaystyle \frac{2}{\kappa ^2r^2}}+K_2(\kappa r)\right\}.`$ (4.24)
The fields (4.19)–(4.24) agree with the expressions given by Povstenko  in the framework of nonlocal elasticity if we use the identification $`\kappa 1/(\tau l)`$. He used the two-dimensional nonlocal kernel (2.21) which is Green’s function of the two-dimensional Helmholtz equation. Again, if one replaces $`\mathrm{\Omega }z`$ by $`b`$, the stresses (4.19)–(4.24) agree with the stresses of an edge dislocation in cylindrical coordinates (compare with equations (3.27)–(3.30) in ). The stresses (4.19)–(4.24) coincide with the classical ones far from the disclination core. The stresses (4.19)–(4.22) are zero at the disclination line. In principle we may discuss the extreme values of (4.19)–(4.24) in the $`xy`$-plane. For example, the stresses (4.19) and (4.21) have the extreme values: $`|\sigma _{rr}|0.260\kappa \frac{\mu \mathrm{\Omega }z\mathrm{sin}\phi }{2\pi (1\nu )}`$ at $`r1.494\kappa ^1`$ and $`|\sigma _{\phi \phi }|0.547\kappa \frac{\mu \mathrm{\Omega }z\mathrm{sin}\phi }{2\pi (1\nu )}`$ at $`r0.996\kappa ^1`$. The stresses (4.23) and (4.24) have the values at $`r=0`$: $`\sigma _{zr}(0)\frac{\mu \mathrm{\Omega }\mathrm{sin}\phi }{2\pi (1\nu )}[(12\nu )(\gamma +\mathrm{ln}\frac{\kappa }{2})\frac{1}{2}]`$ and $`\sigma _{z\phi }(0)\frac{\mu \mathrm{\Omega }\mathrm{cos}\phi }{2\pi (1\nu )}[(12\nu )(\gamma +\mathrm{ln}\frac{\kappa }{2})\frac{1}{2}]`$.

The elastic strain is given in terms of stress functions

$`E_{ij}={\displaystyle \frac{1}{2\mu }}\left(\begin{array}{ccc}_{yy}^2f\nu \mathrm{\Delta }f& _{xy}^2f& _yF\\ _{xy}^2f& _{xx}^2f\nu \mathrm{\Delta }f& _xF+_zg\\ _yF& _xF+_zg& 0\end{array}\right).`$ (4.28)
For the elastic strain of a twist disclination we find

$`E_{xx}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\{(12\nu )+{\displaystyle \frac{2x^2}{r^2}}+{\displaystyle \frac{4}{\kappa ^2r^4}}(y^23x^2)`$ (4.29)
$`2({\displaystyle \frac{y^2}{r^2}}\nu )\kappa rK_1(\kappa r){\displaystyle \frac{2}{r^2}}(y^23x^2)K_2(\kappa r)\},`$
$`E_{yy}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\{(12\nu ){\displaystyle \frac{2x^2}{r^2}}{\displaystyle \frac{4}{\kappa ^2r^4}}(y^23x^2)`$ (4.30)
$`2({\displaystyle \frac{x^2}{r^2}}\nu )\kappa rK_1(\kappa r)+{\displaystyle \frac{2}{r^2}}(y^23x^2)K_2(\kappa r)\},`$
$`E_{xy}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zx}{r^2}}\{1{\displaystyle \frac{2y^2}{r^2}}{\displaystyle \frac{4}{\kappa ^2r^4}}(x^23y^2)`$ (4.31)
$`{\displaystyle \frac{2y^2}{r^2}}\kappa rK_1(\kappa r)+{\displaystyle \frac{2}{r^2}}(x^23y^2)K_2(\kappa r)\},`$
$`E_{zx}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{xy}{r^2}}\left\{1{\displaystyle \frac{2}{\kappa ^2r^2}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\},`$ (4.32)
$`E_{zy}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}\left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+{\displaystyle \frac{x^2}{r^2}}{\displaystyle \frac{\left(x^2y^2\right)}{\kappa ^2r^4}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\}.`$ (4.33)
The components of the strain tensor have in the $`xy`$-plane the following extreme values ($`\nu =0.3`$): $`|E_{xx}(0,y)|0.308\kappa \frac{\mathrm{\Omega }z}{4\pi (1\nu )}`$ at $`|y|0.922\kappa ^1`$, $`|E_{yy}(0,y)|0.010\kappa \frac{\mathrm{\Omega }z}{4\pi (1\nu )}`$ at $`|y|0.218\kappa ^1`$, $`|E_{yy}(0,y)|0.054\kappa \frac{\mathrm{\Omega }z}{4\pi (1\nu )}`$ at $`|y|4.130\kappa ^1`$, and $`|E_{xy}(x,0)|0.260\kappa \frac{\mathrm{\Omega }z}{4\pi (1\nu )}`$ at $`|x|1.494\kappa ^1`$. It is interesting to note that $`E_{yy}(0,y)`$ is much smaller than $`E_{xx}(0,y)`$ within the core region. The strain $`E_{zy}`$ has at $`r=0`$ the value: $`E_{zy}(0)\frac{\mu \mathrm{\Omega }}{4\pi (1\nu )}[(12\nu )(\gamma +\mathrm{ln}\frac{\kappa }{2})\frac{1}{2}]`$. The strain (4.29)–(4.33) coincides with the result given by Gutkin and Aifantis . The dilatation $`E_{kk}`$ reads

$`E_{kk}={\displaystyle \frac{\mathrm{\Omega }(12\nu )}{2\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\left\{1\kappa rK_1(\kappa r)\right\}.`$ (4.34)
In the $`xy`$-plane it has the extremum $`|E_{kk}(0,y)|0.399\kappa \frac{\mathrm{\Omega }(12\nu )z}{2\pi (1\nu )}`$ at $`|y|1.114\kappa ^1`$. The elastic strain can be rewritten in cylindrical coordinates as follows

$`E_{rr}`$ $`={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{z\mathrm{sin}\phi }{r}}\left\{(12\nu ){\displaystyle \frac{4}{\kappa ^2r^2}}+2K_2(\kappa r)+2\nu K_1(\kappa r)\right\},`$ (4.35)
$`E_{r\phi }`$ $`={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{z\mathrm{cos}\phi }{r}}\left\{1{\displaystyle \frac{4}{\kappa ^2r^2}}+2K_2(\kappa r)\right\},`$ (4.36)
$`E_{\phi \phi }`$ $`={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{z\mathrm{sin}\phi }{r}}\left\{(12\nu )+{\displaystyle \frac{4}{\kappa ^2r^2}}2K_2(\kappa r)2(1\nu )\kappa rK_1(\kappa r)\right\},`$ (4.37)
$`E_{zr}`$ $`={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}\mathrm{sin}\phi \left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+{\displaystyle \frac{2}{\kappa ^2r^2}}K_2(\kappa r)\right\},`$ (4.38)
$`E_{z\phi }`$ $`={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}\mathrm{cos}\phi \left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+1{\displaystyle \frac{2}{\kappa ^2r^2}}+K_2(\kappa r)\right\}.`$ (4.39)
The main feature of the solution given by (4.29)–(4.39) is the absence of any singularities near the disclination line. This solution coincides with the classical ones far from the disclination core.

Now we want to calculate the elastic bend-twist, torsion, disclination density and the rotation ($`\omega _z\beta _{[xy]}`$ and $`\omega _y\beta _{[xz]}`$) of a twist disclination. They might be determined from the following conditions on the dislocation densities of the twist disclination:

$`\alpha _{xz}`$ $`={\displaystyle \frac{1\nu }{2\mu }}_y\mathrm{\Delta }f_x\omega _z,`$ (4.40)
$`\alpha _{yz}`$ $`={\displaystyle \frac{1\nu }{2\mu }}_x\mathrm{\Delta }f_y\omega _z0,`$ (4.41)
$`\alpha _{zz}`$ $`={\displaystyle \frac{1}{2\mu }}\left(\mathrm{\Delta }F+_{xz}^2g\right)k_{zz}0,`$ (4.42)
$`\alpha _{xx}`$ $`={\displaystyle \frac{1}{2\mu }}\left(_{yy}^2F_{zxy}^3f\right)k_{xx}0,`$ (4.43)
$`\alpha _{xy}`$ $`={\displaystyle \frac{1}{2\mu }}\left(_{xy}^2F+_z(_{yy}^2f\nu \mathrm{\Delta }f)\right)k_{yx}0,`$ (4.44)
$`\alpha _{yx}`$ $`={\displaystyle \frac{1}{2\mu }}\left(_{xy}^2F+_{yz}^2g_z(_{xx}^2f\nu \mathrm{\Delta }f)\right)k_{xy}0,`$ (4.45)
$`\alpha _{yy}`$ $`={\displaystyle \frac{1}{2\mu }}\left(_{xx}^2F+_{xz}^2g+_{zxy}^3f\right)k_{yy}0,`$ (4.46)
$`\alpha _{zx}`$ $`={\displaystyle \frac{1}{2\mu }}_z(_xF+_zg)k_{xz}0,`$ (4.47)
$`\alpha _{zy}`$ $`={\displaystyle \frac{1}{2\mu }}_{zy}^2Fk_{yz}0,`$ (4.48)
$`\alpha _{jj}`$ $`=2k_{jj}0.`$ (4.49)
The conditions (4.40)–(4.49) must be consistent with deWit’s dislocation densities of a twist disclination. We will discuss this point in detail below. The Eqs. (4.40) and (4.41) look like the conditions for the dislocation density of an edge dislocation (see ) such that the elastic bend-twist $`k_{zx}`$ and $`k_{zy}`$ are compatible. Eqs. (4.47) and (4.48) are trivially satisfied. From (4.40)–(4.46) we may determine the elastic bend-twist. So we find for the non-vanishing components of the elastic bend-twist tensor

$`k_{yx}={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}{\displaystyle \frac{y}{r^2}}\left\{1\kappa rK_1(\kappa r)\right\},`$ (4.50)
$`k_{yy}={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}{\displaystyle \frac{x}{r^2}}\left\{1\kappa rK_1(\kappa r)\right\},`$ (4.51)
$`k_{zx}={\displaystyle \frac{\mathrm{\Omega }z}{2\pi r^4}}\left\{\left(x^2y^2\right)\left(1\kappa rK_1(\kappa r)\right)\kappa ^2x^2r^2K_0(\kappa r)\right\},`$ (4.52)
$`k_{zy}={\displaystyle \frac{\mathrm{\Omega }z}{2\pi r^4}}xy\left\{2\left(1\kappa rK_1(\kappa r)\right)\kappa ^2r^2K_0(\kappa r)\right\},`$ (4.53)
$`k_{zz}={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}{\displaystyle \frac{x}{r^2}}\left\{1\kappa rK_1(\kappa r)\right\}.`$ (4.54)
The shape of (4.50) and (4.51) is analogous to the elastic bend-twist of a wedge disclination given in . It can be seen that (4.52) and (4.53) are singular at the disclination line $`r=0`$. If one replaces $`\mathrm{\Omega }z`$ by $`b`$, Eqs. (4.50) and (4.51) coincide with the elastic bend-twist of an edge dislocation (see ). The component (4.54) has no singularity at the disclination line.

The elastic bend-twist tensor can be decomposed according to (2.8) into a gradient of the rotation vector and an incompatible part. We identify the incompatible part with the disclination loop density. It is analogous to the decomposition of the elastic distortion of a dislocation into a gradient of the displacement vector and an incompatible distortion (see ). We find for the non-vanishing components of the rotation vector

$`\omega _y={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\left\{\phi \left(1\kappa rK_1(\kappa r)\right)+{\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\kappa rK_1(\kappa r)\right\},`$ (4.55)
$`\omega _z={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}{\displaystyle \frac{zx}{r^2}}\left\{1\kappa rK_1(\kappa r)\right\}.`$ (4.56)
Here we use a single-valued discontinuous form for $`\phi `$ (see ). It is made unique by cutting the half-plane $`y=0`$ at $`x<0`$ and assuming $`\phi `$ to jump from $`\pi `$ to $`\pi `$ when crossing the cut. The far fields of the rotation vector (4.55) and (4.56) agree with deWit’s expressions given in . It yields $`\mathrm{sign}y=+1`$ for $`y>0`$ and $`\mathrm{sign}y=1`$ for $`y<0`$. When $`y+0`$, the expression (4.55) is plotted in Fig. 2a. It can be seen that the Bessel function terms which appear in (4.55) lead to the symmetric smoothing of the rotation vector profile, in contrast to the abrupt jump occurring in the classical solution. It is interesting to note that the size of such a transition zone is approximately $`12/\kappa `$ which gives the value $`6/\kappa `$ for the radius of the disclination core. The component (4.55) is discontinuous due to $`\phi `$ and (4.56) is continuous. The component (4.56) has in the $`xy`$-plane a maximum of $`\omega _z(x,0)0.399\mathrm{\Omega }\kappa z/[2\pi ]`$ at $`x1.114/\kappa `$ and a minimum of $`\omega _z(x,0)0.399\mathrm{\Omega }\kappa z/[2\pi ]`$ at $`x1.114/\kappa `$ and no singularity at the disclination core (see Fig. 2b). It can be seen that $`k_{zx}`$, $`k_{zy}`$ and $`k_{zz}`$ are gradient terms of the rotation $`\omega _z`$. In performing the differentiations of the rotation $`\omega _y`$ we obtain $`k_{yx}`$ and $`k_{yy}`$ plus excess terms which we identify as components of the disclination loop density. The non-vanishing components of the disclination loop density turn out to be

$`\phi _{yx}^{}={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\kappa ^2xK_0(\kappa r)\left(\phi {\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\right),`$ (4.57)
$`\phi _{yy}^{}={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\left\{\kappa ^2yK_0(\kappa r)\left(\phi {\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\right)+\pi \delta (y)\left(1\mathrm{sign}(x)\left[1\kappa rK_1(\kappa r)\right]\right)\right\}.`$ (4.58)
They contain the angle $`\phi `$ and the form is analogous to the plastic distortion of a dislocation (see ). Only the component $`\phi _{yy}^{}`$ has a $`\delta `$-singularity at $`y=0`$ like the disclination loop density  $`\phi _{yy}^{}=(\mathrm{\Omega }/2)\delta (y)(1\mathrm{sign}(x))`$.

Finally, we find for the elastic distortion of the straight twist disclination

$`\beta _{xx}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\{(12\nu )+{\displaystyle \frac{2x^2}{r^2}}+{\displaystyle \frac{4}{\kappa ^2r^4}}(y^23x^2)`$ (4.59)
$`2({\displaystyle \frac{y^2}{r^2}}\nu )\kappa rK_1(\kappa r){\displaystyle \frac{2}{r^2}}(y^23x^2)K_2(\kappa r)\},`$
$`\beta _{xy}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zx}{r^2}}\{(32\nu ){\displaystyle \frac{2y^2}{r^2}}{\displaystyle \frac{4}{\kappa ^2r^4}}(x^23y^2)`$ (4.60)
$`2((1\nu )+{\displaystyle \frac{y^2}{r^2}})\kappa rK_1(\kappa r)+{\displaystyle \frac{2}{r^2}}(x^23y^2)K_2(\kappa r)\},`$
$`\beta _{yx}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zx}{r^2}}\{(12\nu )+{\displaystyle \frac{2y^2}{r^2}}+{\displaystyle \frac{4}{\kappa ^2r^4}}(x^23y^2)`$ (4.61)
$`2((1\nu ){\displaystyle \frac{y^2}{r^2}})\kappa rK_1(\kappa r){\displaystyle \frac{2}{r^2}}(x^23y^2)K_2(\kappa r)\},`$
$`\beta _{yy}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{zy}{r^2}}\{(12\nu ){\displaystyle \frac{2x^2}{r^2}}{\displaystyle \frac{4}{\kappa ^2r^4}}(y^23x^2)`$ (4.62)
$`2({\displaystyle \frac{x^2}{r^2}}\nu )\kappa rK_1(\kappa r)+{\displaystyle \frac{2}{r^2}}(y^23x^2)K_2(\kappa r)\}`$
$`\beta _{zx}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{xy}{r^2}}\left\{1{\displaystyle \frac{2}{\kappa ^2r^2}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\}`$ (4.63)
$`{\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\left\{\phi \left(1\kappa rK_1(\kappa r)\right)+{\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\kappa rK_1(\kappa r)\right\},`$
$`\beta _{xz}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}{\displaystyle \frac{xy}{r^2}}\left\{1{\displaystyle \frac{2}{\kappa ^2r^2}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\}`$ (4.64)
$`+{\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\left\{\phi \left(1\kappa rK_1(\kappa r)\right)+{\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\kappa rK_1(\kappa r)\right\},`$
$`\beta _{zy}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}\left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+{\displaystyle \frac{x^2}{r^2}}{\displaystyle \frac{(x^2y^2)}{\kappa ^2r^4}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\},`$ (4.65)
$`\beta _{yz}={\displaystyle \frac{\mathrm{\Omega }}{4\pi (1\nu )}}\left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+{\displaystyle \frac{x^2}{r^2}}{\displaystyle \frac{(x^2y^2)}{\kappa ^2r^4}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\}.`$ (4.66)
Replacing $`\mathrm{\Omega }z`$ by $`b`$, Eqs. (4.59)–(4.62) are analogous to the elastic distortion of an edge dislocation (see ). The components of the elastic distortion (4.63) and (4.64) contain the angle $`\phi `$ in contrast to the dislocation case. But this is a typical property of a disclination.

With Eq. (2.12) we obtain for the effective Frank vector of the twist disclination

$`\mathrm{\Omega }_y(r)={\displaystyle _\gamma }\left(k_{yx}\mathrm{d}x+k_{yy}\mathrm{d}y\right)=\mathrm{\Omega }\left\{1\kappa rK_1(\kappa r)\right\}.`$ (4.67)
It differs appreciably from the constant value $`\mathrm{\Omega }`$ in the region from $`r=0`$ up to $`r6/\kappa `$ (see Fig. 3). In fact, we find $`\mathrm{\Omega }_y(0)=0`$ and $`\mathrm{\Omega }_y(\mathrm{})=\mathrm{\Omega }`$. Thus, it is suggestive to take $`r_c6/\kappa `$ as the core radius of the disclination.

The effective Frank vector $`\mathrm{\Omega }_y(r)`$ of a straight twist disclination has the same form as the effective Frank vector $`\mathrm{\Omega }_z(r)`$ of a straight wedge disclination which is given in .

In the case of a twist disclination we obtain the following disclination torsion

$`\alpha _{xz}={\displaystyle \frac{\mathrm{\Omega }\kappa ^2}{2\pi }}zK_0(\kappa r).`$ (4.68)
It looks like a dislocation density of a straight edge dislocation whose “Burgers vector” $`\mathrm{\Omega }z`$ depends on the position $`z`$. At the point $`z=0`$ the dislocation density (4.68) is zero. The dislocation line of the edge dislocation coincides with the disclination line of the twist disclination. Therefore, this dislocation density implies a dislocation line with changing Burgers vector in agreement with deWit . In the limit $`1/\kappa 0`$, deWit’s classical expression $`\alpha _{xz}=\mathrm{\Omega }z\delta (r)`$ is restored. Consequently, we found that the straight twist disclination contains a certain amount of dislocation density (see also ).

The elastic distortion gives rise to an effective Burgers vector

$`b_x(r)={\displaystyle _\gamma }\left(\beta _{xx}\mathrm{d}x+\beta _{xy}\mathrm{d}y\right)=\mathrm{\Omega }z\left\{1\kappa rK_1(\kappa r)\right\}.`$ (4.69)
We see explicitly the changing of the Burgers vector on the dislocation and disclination line. The effective Burgers vector differs from the constant value $`\mathrm{\Omega }z`$ in the region from $`r=0`$ to $`r6/\kappa `$. We find $`b_x(0)=0`$ and $`b_x(\mathrm{})=\mathrm{\Omega }z`$. In addition, the Burgers vector (4.69) depends on the position of $`z`$. At the position $`z=0`$ it is zero. From (4.67) and (4.69) we obtain the relation between the effective Burgers and Frank vector

$`b_x(r)=z\mathrm{\Omega }_y(r).`$ (4.70)
We find for the non-vanishing component of the disclination density (2.11) of a twist disclination

$`\mathrm{\Theta }_{yz}={\displaystyle \frac{\mathrm{\Omega }\kappa ^2}{2\pi }}K_0(\kappa r).`$ (4.71)
In the limit as $`\kappa ^10`$, the result (4.71) converts to the classical expression $`\mathrm{\Theta }_{yz}=\mathrm{\Omega }\delta (r)`$. The disclination density tensor (4.71) and the disclination torsion (4.68) of a twist disclination fulfil the Eq. (2.16) as follows

$`\alpha _{xz}=z\mathrm{\Theta }_{yz}.`$ (4.72)
Since the dislocation density (4.68) and the disclination density (4.71) are localized at the same position it seems that the dislocation density (disclination torsion) is coupled on the twist disclination. It is a characteristic quantity of a twist disclination which cannot be created by a pure edge dislocation without the presence of a twist disclination. In general, the disclination torsion is not independent of the disclination density of a straight twist disclination. Only in the $`xy`$-plane at $`z=0`$ the disclination torsion and the Burgers vector of the corresponding twist disclination are zero.

If we use the decomposition (2.1) for the distortions (4.59)–(4.64), we may restore an effective displacement field and a properly incompatible distortion. The displacement is given by

$`u_x`$ $`={\displaystyle \frac{\mathrm{\Omega }z}{2\pi }}\left\{\phi \left(1\kappa rK_1(\kappa r)\right)+{\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\kappa rK_1(\kappa r)+{\displaystyle \frac{1}{2(1\nu )}}{\displaystyle \frac{xy}{r^2}}\left(1{\displaystyle \frac{4}{\kappa ^2r^2}}+2K_2(\kappa r)\right)\right\},`$ (4.73)
$`u_y`$ $`={\displaystyle \frac{\mathrm{\Omega }z}{4\pi (1\nu )}}\left\{(12\nu )\left(\mathrm{ln}r+K_0(\kappa r)\right)+{\displaystyle \frac{x^2}{r^2}}{\displaystyle \frac{(x^2y^2)}{\kappa ^2r^4}}\left(2\kappa ^2r^2K_2(\kappa r)\right)\right\},`$ (4.74)
$`u_z`$ $`={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\{x[\phi (1\kappa rK_1(\kappa r))+{\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\kappa rK_1(\kappa r)]`$
$`+{\displaystyle \frac{y}{2(1\nu )}}[(12\nu )(\mathrm{ln}r1+K_0(\kappa r)){\displaystyle \frac{1}{\kappa ^2r^2}}(2\kappa ^2r^2K_2(\kappa r))]\}.`$ (4.75)
These displacements (4.73)–(4) have no singularities at the disclination line. When $`y0`$, the Bessel function terms in (4.73) lead to the symmetric smoothing of the displacement profile in contrast to the abrupt jump occurring in the profile of the classical solution (see Fig. 4a).

Eqs. (4.74) and (4) demonstrate the elimination of “classical” logarithmic singularities at the disclination line (see Fig. 4b where a constant term proportional to $`\mathrm{ln}\kappa `$ is neglected). When $`y0`$, the Bessel function terms in (4) smooth the displacement profile in the core region (see Fig. 4c). It is interesting to note that the non-classical parts of the displacements (4.73) and (4.74) caused by the straight twist disclination with the Frank vector $`𝛀(0,\mathrm{\Omega },0)`$ coincide with the non-classical parts of the displacements due to the straight edge dislocation with the Burgers vector $`𝒃(b,0,0)`$ if we replace $`\mathrm{\Omega }z`$ by $`b`$ (compare with equations (3.47) and (3.52) in ). In addition, the displacement (4) coincides with the displacement $`u_y`$ of a wedge disclination (compare equation (43) for $`C=0`$ in ). The classical parts of (4.73)–(4) agree with the displacement given by deWit . The displacement values should be detectable for nanoparticle containing twist disclinations. Therefore, one could compare the displacements (4.73)–(4) with experimental and simulated results. In performing the differentiations of the displacement (4.73)–(4) we obtain the total distortion $`\beta _{ij}^T_ju_i`$. Using (2.1) and comparing the total distortion with the elastic one (4.59)–(4.66) the excess terms of the total distortion may be identified with the plastic part. So the incompatible distortion can be found as

$`\stackrel{~}{\beta }_{xx}={\displaystyle \frac{\mathrm{\Omega }z}{2\pi }}\kappa ^2xK_0(\kappa r)\left(\phi {\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\right),`$ (4.76)
$`\stackrel{~}{\beta }_{xy}={\displaystyle \frac{\mathrm{\Omega }z}{2\pi }}\left\{\kappa ^2yK_0(\kappa r)\left(\phi {\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\right)+\pi \delta (y)\left(1\mathrm{sign}(x)\left[1\kappa rK_1(\kappa r)\right]\right)\right\},`$ (4.77)
$`\stackrel{~}{\beta }_{zx}={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\kappa ^2x^2K_0(\kappa r)\left(\phi {\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\right),`$ (4.78)
$`\stackrel{~}{\beta }_{zy}={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\left\{\kappa rK_1(\kappa r)\kappa ^2xyK_0(\kappa r)\left(\phi {\displaystyle \frac{\pi }{2}}\mathrm{sign}(y)\right)\pi \delta (y)x\left(1\mathrm{sign}(x)\left[1\kappa rK_1(\kappa r)\right]\right)\right\}.`$ (4.79)
Eqs. (4.76)–(4.79) satisfy the relation (2.7). The $`\delta `$-terms in (4.77) and (4.79) have a similar form like deWit’s plastic distortion  of a twist disclination $`\beta _{xy}^P=(\mathrm{\Omega }z/2)\delta (y)(1\mathrm{sign}(x))`$ and $`\beta _{zy}^P=(\mathrm{\Omega }x/2)\delta (y)(1\mathrm{sign}(x))`$. But now the singularity surface is not strictly bonded by the disclination line. The incompatible distortions (4.76) and (4.77) coincide with the incompatible distortion of an edge dislocation if we replace $`\mathrm{\Omega }z`$ by $`b`$ (see ) and (4.78) and (4.79) agree with the incompatible distortion $`\stackrel{~}{\beta }_{yx}`$ and $`\stackrel{~}{\beta }_{yy}`$ of a wedge disclination (see ).

Using (2.15) we obtain for (4.76)–(4.79) the following decomposition

$`\stackrel{~}{\beta }_{xx}=zW_{yx},`$
$`\stackrel{~}{\beta }_{xy}=zW_{yy},`$
$`\stackrel{~}{\beta }_{zx}=xW_{yx},`$
$`\stackrel{~}{\beta }_{zy}=\varphi _{zy}xW_{yy},`$ (4.80)
into the translational gauge field

$`\varphi _{zy}={\displaystyle \frac{\mathrm{\Omega }}{2\pi }}\kappa rK_1(\kappa r),`$ (4.81)
and the rotational gauge field

$`W_{yx}\phi _{yx}^{},W_{yy}\phi _{yy}^{}.`$ (4.82)
Thus, the negative disclination loop density (4.57) is equivalent to the rotational gauge potential (4.82).

## 5 Conclusion

The field theory of elastoplasticity has been employed on the consideration of a straight twist disclination in an infinitely extended body. We were able to calculate the elastic and plastic fields. We found that the elastic stress, elastic strain, elastic bend-twist, dislocation density and disclination density are continuous and the displacement, plastic distortion, rotation and the disclination loop density of the twist disclination are discontinuous fields. Exact analytical solutions for all characteristic field quantities of a twist disclination have been reported which demonstrate the elimination of “classical” singularities at the disclination line. The disclination core appears naturally as a result of the smoothing of the rotation vector profile. In addition, we pointed out and discussed the relation between the twist disclination with Frank vector $`𝛀(0,\mathrm{\Omega },0)`$ and an edge dislocation with Burgers vector $`𝒃(b,0,0)`$. We were able to calculate the effective Frank and Burgers vector of the twist disclination. The force stress of a twist disclination calculated in the field theory of elastoplasticity agrees with the stress calculated within the theory of nonlocal elasticity and strain gradient elasticity. The reason is that in all three theories the fundamental equation for the force stress has the form of an inhomogeneous Helmholtz equation (see Eq. (2.19)). The solutions of a twist disclination considered in this paper could be help in studies of mechanical behaviour of nano-objects including nanotubes and nanomembranes and of disclinated nanoparticles. Last but not least, using the geometric framework of $`ISO(3)`$-gauge theory of defects we have found the translational and rotational gauge fields of a twist disclination. It turned out that the (negative) disclination loop density is equivalent to the rotational gauge field. In general, the (negative) gauge fields may be considered as the plastic parts in the field theory of elastoplasticity.

### Acknowledgement

The author is grateful to Drs. Mikhail Yu. Gutkin and Gerald Wagner for some comments on this paper. The author acknowledges the Max-Planck-Institut für Mathematik in den Naturwissenschaften for financial support.