Numerical Simulation of the Movement of Frenkel–Kontorova Dislocations in Aluminum Single Crystals at Low Temperatures

The motion of Frenkel–Kontorova dislocations in the single crystals of aluminum at low temperatures has been studied, by means of the computer simulation. It is shown that the dislocation movement is realized by the quantum tunneling of the kinks of dislocations through the Peierls barriers. It is shown that the action of the Peierls high barrier is analogous to the action of low temperatures, and if the Peierls barrier overcome, the dislocation moves unevenly, accelerating under the action of the Peierls barrier and slowing down after overcoming the Peierls barrier. Based on the numerical experiment, the mean free path of dislocation, the distance between the Peierls potential barriers and the width of the Peierls barrier are calculated. The computed values correspond to the real values.     

Non-singular dislocation continuum theories: strain gradient elasticity vs. Peierls–Nabarro model

Abstract

Non-singular dislocation continuum theories are studied. A comparison between Peierls–Nabarro dislocations and straight dislocations in strain gradient elasticity is given. The non-singular displacement fields, non-singular stresses, plastic distortions and dislocation core shapes are analysed and compared for the two models. The main conclusion of this study is that due to their characteristic properties, the non-singular displacement fields, non-singular stresses and dislocation core shape of screw and edge dislocations obtained in the framework of strain gradient elasticity are more realistic and physical than the corresponding fields of the Peierls–Nabarro model. Strain gradient elasticity of dislocations is a continuum dislocation theory including a weak non-locality within the dislocation core and predicting the size and shape of the dislocation core. The dislocation core is narrower in the strain gradient elasticity dislocation model than in the Peierls–Nabarro model and more evenly distributed in two dimensions. The present analysis shows that for the modelling of the dislocation core structure the non-singular dislocation fields of strain gradient elasticity are the suitable ones.     

Sheared solid materials

We present a time-dependent Ginzburg-Landau model of nonlinear elasticity in solid materials. We assume that the elastic energy density is a periodic function of the shear and tetragonal strains owing to the underlying lattice structure. With this new ingredient, solving the equations yields formation of dislocation dipoles or slips. In plastic flow high-density dislocations emerge at large strains to accumulate and grow into shear bands where the strains are localized. In addition to the elastic displacement, we also introduce the local free volumem. For very smallm the defect structures are metastable and long-lived where the dislocations are pinned by the Peierls potential barrier. However, if the shear modulus decreases with increasingm, accumulation ofm around dislocation cores eventually breaks the Peierls potential leading to slow relaxations in the stress and the free energy (aging). As another application of our scheme, we also study dislocation formation in two-phase alloys (coherency loss) under shear strains, where dislocations glide preferentially in the softer regions and are trapped at the interfaces.     

Dynamics of threading dislocations in porous heteroepitaxial GaN films

Behavior of threading dislocations in porous heteroepitaxial gallium nitride (GaN) films has been studied using computer simulation by the two-dimensional discrete dislocation dynamics approach. A computational scheme, where pores are modeled as cross sections of cylindrical cavities, elastically interacting with unidirectional parallel edge dislocations, which imitate threading dislocations, is used. Time dependences of coordinates and velocities of each dislocation from dislocation ensembles under investigation are obtained. Visualization of current structure of dislocation ensemble is performed in the form of a location map of dislocations at any time. It has been shown that the density of appearing dislocation structures significantly depends on the ratio of area of a pore cross section to area of the simulation region. In particular, increasing the portion of pores surface on the layer surface up to 2% should lead to about a 1.5-times decrease of the final density of threading dislocations, and increase of this portion up to 15% should lead to approximately a 4.5-times decrease of it.     

Criterion for the softening effect in crystalline materials under their doping

A dislocation model of the effect of softening (i.e., decrease in the microhardness or yield stress of the doped material as compared to the initial material) is developed. The motion of dislocations in metals with the body-centered cubic structure, semiconductors, and other materials in accordance with the kink mechanism is described taking into account the effect of impurity atoms creating the centers for benign generation of kink pairs and obstacles for propagation of kinks. The conditions under which the velocity of dislocations increases after the introduction of impurities are determined using the equation describing the kinetics of passage of dislocations through the Peierls barrier in the doped material.     

Core structure and Peierls stress of the 90° dislocation and the 60° dislocation in aluminum investigated by the fully discrete Peierls model

The core structure, Peierls stress and core energy, etc. are comprehensively investigated for the $90^\circ$ dislocation and the $60^\circ$ dislocation in metal aluminum using the fully discrete Peierls model, and in particular thermal effects are included for temperature range $0\leq T \leq 900$ K. For the $90^\circ$ dislocation, the core clearly dissociates into two partial dislocations with the separating distance $D\sim 12$ Å, and the Peierls stress is very small $\sigma_{\rm p}<1$ kPa. The nearly vanishing Peierls stress results from the large characteristic width and a small step length of the $90^\circ$ dislocation. The $60^\circ$ dislocation dissociates into $30^\circ$ and $90^\circ$ partial dislocations with the separating distance $D\sim 11$ Å. The Peierls stress of the $60^\circ$ dislocation grows up from $1$ MPa to $2$ MPa as the temperature increases from $0$ K to $900$ K. Temperature influence on the core structures is weak for both the $90^\circ$ dislocation and the $60^\circ$ dislocation. The core structures theoretically predicted at $T=0$ K are also confirmed by the first principle simulations.     

Variable dislocation widths in colloidal crystals of soft thermosensitive spheres

We report on detailed measurements of the core structure of Shockley partial dislocations in colloidal crystals. In crystalline arrays of micrometer sized thermosensitive particles, the interactions between the colloidal building blocks were tuned by changing the temperature. Individual dislocation cores were observed in a confocal microscope and their behavior as a function of temperature was studied. The obtained results qualitatively agree with the Peierls theory and are promising for further studies in which both Peierls stress and dislocation core width are measured simultaneously.     

Defect reduction in ZnMgSSe epilayers on GaAs by using ZnMgSe/ZnSSe strained-layer superlattices

Effectiveness of ZnMgSe/ZnSSe strained layer superlattices(SLSs) in reducing threading dislocations of ZnMgSSe has been studied. Transmission electron microscopy has been used to investigate the dislocation structure. The strained layer superlattice buffer was effective in blocking threading dislocations. The surface dislocation in ZnMgSSe could be reduced by using the ZnMgSe/ZnSSe SLSs. The dislocation density would be reduced further by adjusting the stress level of SLS layer or by designing it properly.     

On the core width and Peierls stress of bubble rafts dislocations within the framework of modified Peierls-Nabarro model

Using Foreman’s method, the core structure and Peierls stress of dislocations in bubble rafts have been investigated within the framework of the modified Peierls-Nabarro (P-N) model in which the discrete lattice effect is taken into account. The core width obtained from the modified P-N model is much wider than that from the P-N model owing to the discrete lattice effect. It is found that the core width of dislocation increases with a decrease of the bubble radius. The elastic strain energy associated with the discrete effect is considered while calculating the Peierls stress. The new expression of the Peierls stress obtained in this paper is not explicitly dependent on the particular form of the restoring force law, which is only related to the core structure parameter and can be used expediently to predict the Peierls stress of dislocations. The Peierls stress decreases rapidly with the decrease of the bubble radius.     

The “Peierls stress” for pure metals (evidence that it is negligible)

It is argued that the “Peierls stress” for dislocations in pure metal crystals is negligible. The resistance to dislocation motion is not quasistatic but viscous. Direct observations of the viscous behaviour are cited and internal friction measurements are mentioned. The measured viscosity coefficients are very small (less than?mPa?s). It is pointed out that the yield points of pure metals are not associated with Peierls stresses but with the interaction of the stress dependences of dislocation velocities and the kinetics of dislocation multiplication. The negligible values of the stresses needed to move dislocations are rationalized in terms of the small dependence of the cohesive energies of simple metals on their atomic patterns.     

Evidence from numerical modelling for 3D spreading of [001] screw dislocations in Mg2SiO4 forsterite

Computer simulations have previously been used to derive the atomic scale properties of the cores of screw dislocations in Mg₂SiO₄ forsterite by direct calculation using parameterized potentials and via the Peierls–Nabarro model using density functional theory. We show that, for the [001] screw dislocation, the parameterized potentials reproduce key features of generalized stacking fault energies when compared to the density functional theory results, but that the predicted structure of the dislocation core differs between direct simulation and the Peierls–Nabarro model. The [001] screw dislocation is shown to exhibit a low-energy non-planar core. It is suggested that for this dislocation to move its core may need to change structure and form a high-energy planar structure similar to that derived from the Peierls–Nabarro model. This could lead to dislocation motion via an unlocking–locking mechanism and explain the common experimental observation of long straight screw dislocation segments in deformed olivine.     

Which stresses affect the glide of screw dislocations in bcc metals?

By direct application of stress in molecular statics calculations we identify the stress components that affect the glide of 1/2?111? screw dislocations in bcc tungsten. These results prove that the hydrostatic stress and the normal stress parallel to the dislocation line do not play any role in the dislocation glide. Therefore, the Peierls stress of the dislocation cannot depend directly on the remaining two normal stresses that are perpendicular to the dislocation but, instead, on their combination that causes an equibiaxial tension-compression (and thus shear) in the plane perpendicular to the dislocation line. The Peierls stress of 1/2?111? screw dislocations then depends only on the orientation of the plane in which the shear stress parallel to the Burgers vector is applied and on the magnitude and orientation of the shear stress perpendicular to the slip direction.     

The peierls energy and kink energy in fcc metals

In fcc crystals, dislocations are dissociated on the {111} glide plane into pairs of partial dislocations. Since each partial interacts individually with the Peierls potential and is coupled to its neighbour by a stacking fault, periodic variations in the separation distance d of the partials occur when dislocations running along closed packed lattice directions are displaced. This can drastically reduce the effective Peierls stress. By using the Peierls model the structure of 0°, 30°, 60° and 90° dislocations in a typical fcc metal with the elastic properties of Cu and a stacking-fault energy γ₀ in the interval 0.04?≤?γ₀?≤?0.05?J/m² was studied, and the magnitude of the Peierls energy ΔE _P and the resulting kink energies E _K were determined. Since the energies involved are of the order of 10^?3?eV/b or less, their magnitude cannot be asserted with high confidence, considering the simplifying assumptions in the model. The difference in the changes of the core configuration during displacement of dislocations of different orientations should, however, be of physical significance. It is found that a dissociated 60° dislocation generally has a higher effective Peierls energy than a screw dislocation, but the reverse is true for the kink energy, at least in Cu.     

The dislocations in graphene with the correction from lattice effect

The dislocation widths and Peierls stresses of glide dislocations and shuffle dislocations in graphene have been studied by the improved Peierls-Nabarro (P-N) equation which contains the discrete correction. The discrete parameter is obtained from a simple dynamic model in which the interaction attributed to the variation of bond length and angle was considered. The restoring force in the improved P-N equation is given by the gradient of the generalized stacking fault energy surface (γ-surface). Our calculation shows that the widths of the shuffle dislocation and the glide dislocation are narrow and the width of the shuffle dislocation is about twice wider than the glide dislocation. The Peierls stress of a shuffle dislocation is one order of magnitude smaller than that of a glide dislocation. As a consequence, the shuffle dislocation moves more easily than the glide dislocation.     

The energy of dislocation dipoles

In conventional dislocation theory based on the concept of Volterra dislocations, the energy of coplanar dislocation dipoles cannot be obtained without introducing an ill-defined ad hoc annihilation distance. When the dislocations are described more realistically by Peierls dislocations, absolute values for the dipole energy can be obtained from physical arguments. It is found that when dislocations in a dipole come close, they may not annihilate each other but the dipole can collapse when the dislocations have reached a critical separation of several lattice constants.     

A computational approach towards modelling dislocation transmission across phase boundaries

To study the nanoscopic interaction between edge dislocations and a phase boundary within a two-phase microstructure the effect of the phase contrast on the internal stress field due to the dislocations needs to be taken into account. For this purpose a 2D semi-discrete model is proposed in this paper. It consists of two distinct phases, each with its specific material properties, separated by a fully coherent and non-damaging phase boundary. Each phase is modelled as a continuum enriched with a Peierls–Nabarro (PN) dislocation region, confining dislocation motion to a discrete plane, the glide plane. In this paper, a single glide plane perpendicular to and continuous across the phase boundary is considered. Along the glide plane bulk induced shear tractions are balanced by glide plane shear tractions based on the classical PN model. The model's ability to capture dislocation obstruction at phase boundaries, dislocation pile-ups and dislocation transmission is studied. Results show that the phase contrast in material properties (e.g. elastic stiffness, glide plane properties) alone creates a barrier to the motion of dislocations from a soft to a hard phase. The proposed model accounts for the interplay between dislocations, external boundaries and phase boundary and thus represents a suitable tool for studying edge dislocation–phase boundary interaction in two-phase microstructures.     

Calculation of shuffle 60° dislocation width and Peierls barrier and stress for semiconductors silicon and germanium

The dislocation width for shuffle 60° dislocation in semiconductors Si and Ge have been calculated by the improved P-N theory in which the discrete effect has been taken into account. Peierls barrier and stress have been evaluated with considering the contribution of strain energy. The discrete effect make dislocation width wider, and Peierls barrier and stress lower. The dislocation width of 60° dislocation in Si and Ge is respectively about 3.84 Å and 4.00 Å (～1b, b is the Burgers vector). In the case of 60° dislocation, after considering the contribution of strain energy, Peierls barrier and stress are increased. The Peierls barrier for 60° dislocation in Si and Ge is respectively about 15 meV/Å and 12–14 meV/Å, Peierls stress is about 3.8 meV/ų (0.6 GPa) and 2.7–3.3 meV/ų (0.4–0.5 GPa). The Peierls stress for Si agrees well with the numerical results and the critical stress at 0 K extrapolated from experimental data. Ge behaves similarly to Si.     

Interface dislocation structures at the onset of coherency loss in nanoscale Ni–Cu bilayer films

We have performed a transmission electron microscopy study, using weak beam imaging, of the interface dislocation arrays that form initially at the (001) Ni–Cu interface during coherency loss. Interface dislocations were absent in the 2.5?nm Ni/100?nm Cu bilayers, but were present in the 3.0?nm Ni samples, indicating that the critical Ni film thickness for coherency loss is between 2.5 and 3?nm. The key features of the interface dislocation structure at the onset of coherency loss are: (i) the majority of interface dislocations are 60° dislocations, presumably formed by glide of threading dislocations in the coherently stressed Ni layer, and have Burgers vector in the {111} glide plane; (ii) the interface contained approximately 5% Lomer edge dislocations, with Burgers vector in the {001} interface plane, and an occasional Shockley partial dislocation and (iii) isolated segments of interface dislocations terminating at the surface are regularly observed. Possible mechanisms that lead to these dislocation configurations at the interface are discussed. This experimental study shows that near the critical thickness, accumulation of interface dislocations occurs in a somewhat stochastic fashion with favourable regions where coherency is first lost.     

热应力作用降低LPE层中的位错

提出由温差造成热剪切应力,引起衬底穿线位错滑移,形成<110>界面位错,从而降低LPE层中位错的模型。稳定自然对流下的温度梯度液相外延,存在衬底厚度方向的温差,能在边缘固定的衬底中造成热剪切应力。生长了厚GaAs和Ga_1-xAl_xAs层(x<0.3),估算的热剪切应力大于产生<110>暗线缺陷的临界剪切应力。表面腐蚀坑观察表明,外延层位错密度下降,或无位错。界面蚀槽和阴极荧光观察表明,衬底穿线位错在界面弯曲成<110>界面位错。透射电子显微镜观察表明,界面位错多 关键词：     

An improvement of the Peierls equation by taking into account the lattice effects

An improvement of the Peierls equation has been made by including the lattice effects. By using the non-trivially gluing mechanism for the simple cubic lattice, in which atoms interact with its first and second nearest neighbours through a central force, the dislocation equation has been derived rigorously for the isotropic case. In the slowly varying approximation, the Peierls equation with the improvement by including the lattice effects has been obtained explicitly. The new equation can be used to substitute for the old one in theoretical investigations of dislocations. The major change of the predicted dislocation structure is in the core region. The width of the dislocation given by using the new equation is about three times that given by the classical Peierls--Nabarro theory for the simple cubic lattice.