Elastic-energy relaxation in heterostructures with strained nanoinclusions

Elastic-energy relaxation in systems with nanoinclusions is considered. The relaxation is related to the formation of the following dislocation loops: a single misfit dislocation loop or a group of such loops on the matrix-nanoinclusion interface and/or a satellite dislocation loop near the inclusion. The critical inclusion sizes beginning from which misfit dislocation loops and satellite dislocation loops can nucleate are determined for various models of relaxation processes. The dependences of the satellite-dislocation-loop diameter on the inclusion size are calculated and compared with experimental data.     

Free energy change of a dislocation due to a Cottrell atmosphere

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. We show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel–hydrogen system, predicting hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Finally, the influence of the free energy change on a dislocation’s line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank–Read source using discrete dislocation dynamics.     

Modeling DNA beacons at the mesoscopic scale

We report model calculations on DNA single strands which describe the equilibrium dynamics and kinetics of hairpin formation and melting. Modeling is at the level of single bases. Strand rigidity is described in terms of simple polymer models; alternative calculations performed using the freely rotating chain and the discrete Kratky-Porod models are reported. Stem formation is modeled according to the Peyrard-Bishop-Dauxois Hamiltonian. The kinetics of opening and closing is described in terms of a diffusion-controlled motion in an effective free-energy landscape. Melting profiles, dependence of melting temperature on loop length, and kinetic time scales are in semiquantitative agreement with experimental data obtained from fluorescent DNA beacons forming poly(T) loops. Variation in strand rigidity is not sufficient to account for the large activation enthalpy of closing and the strong loop length dependence observed in hairpins forming poly(A) loops. Implications for modeling single strands of DNA or RNA are discussed.     

Misfit dislocation loops in composite nanowires

A new mechanism for relaxation of misfit stresses in composite nanowires (quantum wires) is suggested and theoretically examined, namely the formation of misfit dislocation loops. The stress field of a prismatic dislocation loop in a cylinder (nanowire) is calculated. The parameters of two-phase composite nanowires at which the formation of misfit dislocation loops is energetically favourable are estimated. The effect of stress fields of dislocation loops on the formation of compositionally modulated nanowires is discussed.     

高应变率压缩下纳米孔洞对金属铝塑性变形的影响研究

本文利用分子动力学模拟方法研究了含纳米孔洞金属铝在[110]晶向高应变率单轴压缩下弹塑性变形的微观过程. 对比单孔洞和完整单晶的模型, 讨论了多孔金属的应力应变关系及其位错发展规律. 研究结果表明, 对于多孔模型的位错积累过程, 位错密度随应变的增加可大致分为两个线性阶段. 由同一个孔洞生成的位错在相互靠近过程中, 其滑移速度越来越小; 随着位错继续滑移, 源自不同孔洞的位错之间开始交叉相互作用导致应变硬化. 达到流变峰应力之后又由于位错密度增殖速率升高发生软化. 当应变增加到11.8%时, 所有孔洞几乎完全坍缩, 并观察到在此过程中有棱位错生成.     

A model for the dynamics of loop drag by a gliding dislocation

Clusters of self-interstitial atoms are formed in metals by high-energy displacement cascades, often in the form of small dislocation loops with a perfect Burgers vector. In isolation, they are able to undergo fast, thermally activated glide in the direction of their Burgers vector, but do not move in response to a uniform stress field. The present work considers their ability to glide under the influence of the stress of a gliding dislocation. If loops can be dragged by a dislocation, it would have consequences for the effective cross-section for dislocation interaction with other defects near its glide plane. The lattice resistance to loop drag cannot be simulated accurately by the elasticity theory of dislocations, so here it is investigated in iron and copper by atomic-scale computer simulation. It is shown that a row of loops lying within a few nanometres of the dislocation slip plane can be dragged at very high speed. The drag coefficient associated with this process has been determined as a function of metal, temperature and loop size and spacing. A model for loop drag, based on the diffusivity of interstitial loops, is presented. It is tested against data obtained for the effects of drag on the stress to move a dislocation and the conditions under which a dislocation breaks away from a row of loops.     

Generation of rectangular prismatic dislocation loops in shells and cores of composite nanoparticles

A theoretical model has been proposed for describing the relaxation of misfit stresses in a spherically symmetric composite core-shell nanoparticle due to the generation and expansion of rectangular prismatic dislocation loops at the internal and external interfaces. The critical conditions of the formation of these loops have been calculated for nanoparticles consisting of a relatively massive core and a thin shell. It has been shown that the generation of dislocation loops is possible when the misfit of the lattice parameters of the core and shell of the nanoparticle exceeds a critical value that depends on the nanoparticle radius, the shell thickness, the loop formation position, and the shape of loops. This condition holds for a loop in the shell when the shell thickness either lies in a specific range of small values or (for a larger misfit) is less than a critical value. For the generation of loops in the core, the shell thickness should exceed a critical value. The dislocation loops elongated along the core-shell interface are formed more readily. As the shell thickness increases at a fixed nanoparticle radius, the energetically more favorable generation of a dislocation loop occurs first from the free surface into the bulk of the shell, then from the interface into the shell, and finally from the interface into the core of the nanoparticle.     

Atomistic study of dislocation loop emission from a crack tip

We report the first atomistic calculation of the saddle-point configuration and activation energy for the nucleation of a 3D dislocation loop from a stressed crack tip in single crystal Cu. The transition state is found using reaction pathway sampling schemes, the nudged elastic band, and dimer methods. For the (111)[110] crack, loaded typically at 75% of the athermal critical strain energy release rate for spontaneous dislocation nucleation, the calculated activation energy is 1.1 eV, significantly higher than the continuum estimate. Implications concerning homogeneous dislocation nucleation in the presence of a crack-tip stress field are discussed.     

外延PbZr0.4Ti0.6O3薄膜厚度对其铁电性能的影响

从Landau-Devonshire唯象理论出发，考虑到晶格失配导致的NFDA3位错应力场与极化场的耦合，研究了在SrTiO₃衬底上外延生长的PbZr_0.4Ti_0.6O₃薄膜厚度对其自发极化强度、电滞回线的影响. 结果表明，产生刃位错的PbZr_0.4Ti_0.6O₃薄膜临界厚度为～1.27nm，当薄膜厚度大于临界厚度时，在所形成的位错附近，极化强度出现急剧变化，形成自发极化强度明显减弱的“死层”；随着薄膜厚度的减小，位错间距增大，“死层”厚度与薄膜总厚度之比增加. 由薄膜电滞回线的变化情况可知，其剩余极化强度随着薄膜厚度的减小而逐渐减小. 关键词： 铁电薄膜 自发极化强度 电滞回线 位错     

Experimental and theoretical investigation of formation of the oxygen-containing precipitate-dislocation loop system in silicon

A model of coherent and incoherent oxygen-containing precipitates formed in an anisotropic silicon crystal due to the decomposition of a supersaturated oxygen solid solution has been considered. The stresses acting inside and outside the precipitate have been determined in the framework of the classical Eshelby’s approach. A criterion has been proposed for the generation of the misfit dislocation and the onset of motion of the perfect interstitial dislocation loop lying in the precipitate plane. The proposed precipitate model and criterion have been used for determining the dependence of the precipitate radius that corresponds to the formation of the misfit dislocation and the onset of motion of the perfect interstitial dislocation loop when an external load is applied to the sample. The results obtained are compared with the available experimental data.     

Dependence of the critical radius of partial dislocation loops on the stacking fault energy in semiconductors

The dislocation loop size distribution in semiconductors CdTe, ZnTe, ZnSe, ZnS, CdS, GaAs, Si, and Ge has been studied using transmission electron microscopy. The experimental results have been compared with theoretical computations of the critical radii of the transition of partial dislocation loops to full ones with allowance for the dislocation loop formation energy and stacking fault energy of the materials. It has been shown that the critical radius depends on the stacking fault energy and is an important characteristic in the analysis of the defect formation processes in semiconductors.     

Emission of Dislocation Loops from Nanovoids in an FCC Crystal Subjected to Shear Deformation under Post-Cascade Shock Waves

The method of molecular dynamics is applied to the study of the effect of post-cascade shock waves generated in a solid irradiated by high-energy particles on the heterogeneous formation of dislocation loops in a simulated gold crystal containing a spherical nanovoid, which is subjected to shear deformation. The interaction between atoms is described with the use of a potential calculated by the embedded atom method. Shock waves are created by assigning a velocity exceeding the speed of sound in the simulated material to the boundary atoms of the computational cell. It is shown that two regions of increased mechanical stress are formed under shear deformation near the surface of a nanovoid, which are the sources of emerging partial dislocations. The main mechanism for the formation of dislocations is the displacement of a group of atoms towards the inner surface of the void, which does not contradict modern ideas about the heterogeneous formation of dislocations. It is shown that, when the values of shear stress are insufficient for the formation of dislocations, loop emission can be initiated by a post-cascade shock wave generated in the computational cell. As temperature increases, the number of nucleated dislocation loops increases, and, in addition, the formation of Lomer–Cottrell dislocations is observed, which is attributed to the additional tangential stresses created by the unloading wave. In this case, the formation of a stable dislocation loop in which the linear tension is balanced by the Peach–Koehler force due to external stress requires that the shock wave front affect the regions of increased stress near the void surface while propagating through the simulated crystal.     

Instability of interstitial dislocation loops in electron-irradiated dielectrics

The experiments on electron irradiation of yttrium-stabilized zirconium oxide samples show the formation of strong elastic fields near interstitial dislocation loops. The fields increase with an increase in the loop radius and, when the loop radius reaches a certain critical value, the loops became unstable due to the beginning of plastic deformation and the formation of a dislocation network. The mechanism of the occurrence of this instability is suggested. It is based on the accumulation of charges at dislocation loops due to ionization processes in an electron-irradiated dielectric. It is shown that the accumulation of the electric charge at growing dislocation loops in dielectrics may be responsible for an increase in elastic stresses near dislocation loops and for their instability because of the beginning of plastic deformation near the loops when stresses at growing loops become close to the theoretical yield stress of the material.     

Dislocation loop evolution from a source in a field of randomly distributed uniform obstacles

We have created a computer simulation of dislocation loop emission by a Frank-Read source and its evolution in a uniform field of randomly distributed, weak, point obstacles. We discovered a threshold source length such that dislocation loops from shorter sources expand in a super-obstacle regime; otherwise they enlarge by thermal activation, and there is a relationship to the strength of the obstacle. We determine the range of stresses in which dislocation loops expand above the obstacle, shrink, or grow via thermal activation. In contrast with infinite linear dislocations, we do not observe stable evolution (i.e., velocity and other characteristics) of dislocation loops in all stress regimes. Tomsk State Architectural-Construction Academy. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 61–64, June, 1997.     

Simulation of the interaction between an edge dislocation and ⟨111⟩ interstitial dislocation loops in α-iron

ABSTRACT

The dependence of the interactions of intermediate-size ½<111> self-interstitial atom (SIA) loops with an edge dislocation on strain rate and temperature was investigated by molecular dynamics (MD) simulations for the interatomic potential derived by Ackland et al. (A97). For low temperatures (T?=?1?K), the mechanisms of the interactions were in agreement with recent literature. It was shown that a second passing of the dislocation through the loop led to a different mechanism than the one that occurred upon first passing. Since these mechanisms are associated with different SIA loop sizes, and since the loop lost a number of SIAs upon first interaction, it was deduced that the dividing threshold between large and small loops (rendering them strong or weak obstacles, respectively) is at the vicinity of the loop size studied (169 SIAs). For higher temperatures (T?=?300?K), the strain rate dependence proved strong: for low strain rates, the dislocation absorbed the loop as a double super-jog almost immediately and continued its glide unimpeded. For a high strain rate, the dislocation was initially pinned due to the formation of an almost sessile segment leading to high critical stress.     

区熔硅单晶中一种位错源

用化学侵蚀法研究了区熔法生长的硅单晶体中的杂质条,以及由此杂质条的体印压产生的位错环列。实验结果表明,杂质条处在硅中{111}面的〈110〉方向上,杂质条的长度约为5—230μm;其横向尺寸约为2—3μm。我们研究了杂质条体印压产生的位错环列的几何结构。杂质条的尺寸和形状决定了位错环的尺寸和形状。还观察和分析了位错环列交叠产生的位错网络。 关键词：     

Simulation of single slip in FCC metals

The study of single slip was performed by imitation simulation and mathematical simulation methods. In a modified barrier model of constant linear tension, all stages of the process of nucleation and propagation of single crystallographic slip to the field of discrete dislocation obstacles have been simulated and investigated. The equation of dynamics of expansion of an isolated closed planar dislocation loop, which restricts slipping, was used to perform a comparative study of the effect of the mechanisms of resistance to dislocation motion on the characteristics of the resulting single slip. Micromechanical characteristics of each dislocation loop emitted by a dislocation source after loss of stability have been calculated. The time it takes for single slip to propagate up to the barrier configurations that restrict slipping and the total formative time of the crystallographic shear zone have been estimated. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 57–68, January, 2006.     

Homogeneous nucleation of glide dislocation loops in nanoceramics

A theoretical model is proposed for the homogeneous nucleation of glide dislocation loops in nanocrystalline ceramics under deformation at low and high temperatures. The nucleation of a dislocation loop in a crystalline grain is considered an ideal nanoscopic shear whose magnitude (the Burgers vector of the dislocation) increases gradually as the loop is nucleating. The characteristics of the homogeneous nucleation of glide dislocation loops in nanocrystalline ceramics based on cubic silicon carbide are calculated. It is shown that, in general, the homogeneous nucleation of a dislocation loop in nanocrystalline ceramics at high temperatures proceeds in two stages, namely, the athermal nucleation of a loop of a “noncrystallographic” partial dislocation and its thermally activated transformation into an ordinary partial lattice dislocation loop.     

Irradiation hardening of reactor pressure vessel steels due to the dislocation loop evolution

The irradiation hardening of reactor pressure vessel steels due to the formation of dislocation loops is analyzed. The analysis is based on the original model for the nucleation and subsequent evolution of dislocation loops in irradiated materials. The loop formation in displacement cascades is taken into account, along with the homogeneous clustering of point defects. The loop evolution is shown to contribute mainly to the athermal component of the yield stress, which is determined by interaction of gliding dislocations with strong barriers. Irradiation-induced hardening is evaluated as a function of irradiation dose and temperature, dose rate, material parameters and initial microstructure. The model results are compared with experimental data for neutron irradiated pressure vessel steels of various grades and with empirical low power expressions of the yield stress increase with increasing irradiation dose.