Edge misfit dislocation formation at the interface of a nanopore and infinite substrate with surface/interface effects

The model of an edge misfit dislocation at the interface of the hollow nanopore and the infinite substrate with surface/interface stress is investigated. Using the complex variable method, analytical solutions for complex potentials of a film due to an edge misfit dislocation located in the film with surface/interface effect are derived, and the stress fields of the film and the edge misfit dislocation formation energy can be obtained. The critical conditions for edge misfit dislocation formation are given at which the generation of an edge misfit dislocation is energetically favourable. The influence of the ratio of the shear modulus between the film and the infinite substrate, the misfit strain, the radius of the nanopore and the surface/interface stress on the critical thickness of the film is discussed.     

α-Fe中氦泡极限压强的分子动力学模拟

为了深入认识α-Fe中氦泡冲出位错环的微观机制,有必要研究α-Fe中氦泡冲出位错环时的极限压强特性.本文建立金属-氦泡的立方体型代表性体积单元模型,针对8种不同初始半径的球形氦泡,以初始氦空位比为变量,开展分子动力学模拟,得到了各模型中位错环开始形成时的氦泡极限压强和临界氦空位比.研究结果表明:对于无量纲半径介于2—10的氦泡,冲出位错环时的氦泡极限压强和临界氦空位比均随着氦泡初始半径的增大而非线性减小;基体中氦泡冲出位错环时的临界氦空位比具有明显的尺寸效应;初始时刻(0 ps),在经过立方体型模型中心的横截面上,氦泡周围Fe原子阵列的剪应力集中和最大剪应力出现在对角线与氦泡边界交点(即45°)处,并且关于横截面上平行于边的两条对折线对称分布,剪应力集中区的范围和最大剪应力均随着初始氦空位比的增大而增大;位错环冲出方向对应最大剪应力方向.本文的研究加深了对金属中氦泡物理特性的认识,为后续分析氦泡对材料宏观物理和力学性质的影响奠定了有益的基础.     

Effect of triple junctions of nanotubes on strengthening and fracture toughness of ceramic nanocomposites

A theoretical model has been proposed for describing the influence of triple junctions of nanotubes on the strengthening of a nanocomposite. It has been assumed that the slip of nanotubes along the boundary with the matrix takes place via the nucleation and glide of prismatic dislocation loops enveloping the nanotubes. These loops are retarded by the triple junctions of nanotubes, which leads to a strengthening and increase in the fracture toughness (crack resistance) of the nanocomposite. It has been shown that, in order for the dislocation loop to overcome the triple junction, the shear stress acting on the loop should exceed a certain critical level. This critical stress increases as the radius and wall thickness of the nanotube decrease. The inference has been made that the triple junctions of thinnest nanotubes, such as single-walled carbon nanotubes, should lead to the greatest strengthening and to an increase in the crack resistance of these nanocomposites.     

位错环与点阵空位间的弹性相互作用

本文分析了点阵空位的弹性模型,给出点阵空位与任意内应力系统的相互作用能量普遍表达式。作为一个物理上有意义的例子,推导了棱柱位错环与点阵空位弹性相互作用能量的具体表达式。给出了关于铝中位错环的数值结果,并对结果进行了讨论。     

位错联系的应力场对晶体生长影响的蒙特-卡罗模拟

本文运用van der Hoek等人提出的应力能函数,进行晶体生长的蒙特-卡罗模拟,研究了位错空核的形成,发现固—流键平均形成能ω和过饱和度△μ都对空核形成有很大的影响。本文还讨论了台阶及二维扩散与空核半径之间的关系。模拟表明位错空核将延缓直台阶的推进。 关键词：     

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.     

Dislocation motion in icosahedral quasicrystals at elevated temperatures: Numerical simulation

We have simulated shear deformation of an icosahedral model quasicrystal at elevated temperatures with molecular dynamics. The generation of a dislocation loop was studied with a new visualization technique and a critical stress almost as large as the theoretical shear strength was measured. Built-in dislocations started to move at a temperature-dependent critical stress lower by one order of magnitude. While at zero temperature the dislocation propagated intermittently by large jumps, its motion became viscous as temperature increased. The dislocation cores bulged considerably owing to pinning at obstacles inherent in the structure. A calculation of the energy of a Peierls-Nabarro dislocation moving rigidly through the sample allowed us to determine the dominant obstacles. The results are considered in relation to two different models of quasicrystalline plasticity.     

钢中脆硬粒子裂纹形成机理

钢中的脆硬粒子对钢的解理脆断有直接的影响，解理断裂源大都发生在脆硬粒子上.根据微裂纹形成的热力学模型，利用钢中脆硬粒子开裂时所释放的弹性应变能、位错塞积弹性能，所产生的表面能，对脆硬粒子裂纹形成机理进行分析.模型计算表明，正应力和位错塞积力都是脆硬粒子开裂的必要条件，这与实验事实相符；同时给出脆硬粒子开裂的临界条件计算方法，计算发现，脆硬粒子临界开裂应力不仅取决于脆硬粒子尺寸及表面能，而且与晶粒直径有一定的相关关系，当晶粒直径较小时，这种关系与实验测定的材料解理断裂应力与晶粒尺寸的关系一致，说明整体失稳解 关键词： 解理断裂 裂纹形核 脆硬粒子     

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     

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.     

Effects of an inhomogeneous elliptic insert on the elastic field of an edge dislocation

The problem of an edge dislocation in the vicinity of an elliptical inhomogeneity is solved analytically in the form of infinite series. The inhomogeneous inclusion is assumed to be either perfectly bonded or sliding along the interface with the surrounding matrix. The problem is formulated in terms of Papkovich-Neuber displacement potentials and the results for the perfectly bonded and sliding interface are compared. The effects of the inclusion/matrix shear moduli ratio, inclusion/dislocation relative distance and inclusion aspects ratio on the interface stresses and the dislocation force are evaluated.     

Modeling of a dislocation source in the field of activated and unactivated discrete barriers

In this work, computer-modeling methods have been used to consider the formation of a dislocation loop. The barrier strengths correspond to the reacting (unactivated) and unreacting (activated) forest dislocations. It is determined that the minimum operating stress of the source coincides with the classical, critical Frank-Read stress only for a rather narrow range of length of the sources. In a majority of the cases, it is comparable to the critical stress for flow past a network of barriers. Beyond the front of the dislocations propagating from the source, dislocation loops formed by the Orowan mechanism remain, the total length of which is equal to 12–14% of the length of the loop formed.Tomsk Structural Engineering Institute. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 20–24, October, 1992.     

Dipole of edge misfit dislocations and critical radius conditions for buried strained cylindrical inhomogeneity

A theoretical model is proposed for elastic stress relaxation of a buried strained cylindrical inhomogeneity, which assumes the edge misfit dislocation dipole formation in the soft matrix at some distance from the interface. The critical radius of the inhomogeneity for the formation of the edge misfit dislocation dipole is given and the influence of various parameters on the critical radius is evaluated. The result indicates that the critical radius decreases with increasing misfit strain and core radius of the misfit dislocation. It is also found that, compared to the edge misfit dislocation dipole formation in the interface, the critical radius of the inhomogeneity decreases when the location of an edge misfit dislocation dipole formation is in the soft matrix at some distance from the interface.     

Elastic behavior of a screw dislocation in the wall of a hollow nanotube

The elastic behavior of a screw dislocation lying in the wall of a hollow cylindrical nanotube is studied theoretically. The corresponding boundary-value problem of the classical theory of elasticity is formulated and solved (for stresses) for a linear elastically isotropic or transversely isotropic body. The elastic energy of the nanotube with the dislocation and the image force exerted on this dislocation by the inner and outer nanotube surfaces are calculated. The internal space of the nanotube is shown to cause the following qualitative differences in the dislocation stress-field distribution: a change in the sign of stress-tensor components near the inner nanotube surface, a high stress concentration at this surface, and a strong stress gradient at this surface. The dislocation has only one position of unstable equilibrium in the nanotube wall, which is always shifted toward the inner nanotube surface. As the internal-space radius increases, the dislocation energy decreases and the position of its equilibrium shifts toward the outer nanotube surface; in the limiting case of a flat plate, it reaches the center of the plate. Near the nanotube free surfaces, the image force on the dislocation is large and can substantially affect the dislocation behavior.     

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.     

石墨烯/柔性基底复合结构双向界面切应力传递问题的理论研究

界面力学性能是影响石墨烯/柔性基底复合结构整体力学性能的关键因素,因此对该结构界面切应力传递机理的研究十分必要.考虑了石墨烯和基底泊松效应的影响,本文提出了二维非线性剪滞模型.对于基底泊松比相比石墨烯较大的情况,利用该模型理论研究了受单轴拉伸石墨烯/柔性基底结构的双向界面切应力传递问题.在弹性粘结阶段,导出了石墨烯双向正应变和双向界面切应力的半解析表达式,分析了不同位置处石墨烯正应变和界面切应力的分布规律.导出了石墨烯/柔性基底结构发生界面滑移的临界应变,结果表明该临界应变低于利用经典一维非线性剪滞模型得到的滑移临界应变,并且明显受到石墨烯宽度尺寸以及基底泊松比大小的影响.基于二维非线性剪滞模型建立有限元模型(FEM),研究了界面滑移阶段石墨烯双向正应变和双向界面切应力的分布规律.与一维非线性剪滞模型的结果对比表明,当石墨烯宽度较大时,二维模型和一维模型对石墨烯正应变、界面切应力以及滑移临界应变的计算结果均存在较大差别,但石墨烯宽度很小时,二维模型可近似被一维模型代替.最后,通过与拉曼实验结果的对比,验证了二维非线性剪滞模型的可靠性,并得到了石墨烯/聚对苯二甲酸乙二醇酯(PET)基底结构的界面刚度(100 TPa/m)和界面剪切强度(0.295 MPa).     

Effect of cooperative nanograin boundary sliding and migration on dislocation emission from a blunt nanocrack tip in nanocrystalline materials

Theoretical model is suggested that describes the effects of the cooperative nanograin boundary sliding and stress-driven nanograin boundary migration (CNGBSM) process on the lattice dislocation emission from an elliptically blunt nanocrack tip in deformed nanocrystalline materials. Within the model, CNGBSM deformation near the tip of growing nanocrack carries plastic flow, produces two dipoles of disclination defects and creates high local stresses in nanocrystalline materials. By using the complex variable method, the complex form expression of dislocation force is derived, and critical stress intensity factors for the first lattice dislocation emission are obtained under mode I and mode II loading conditions, respectively. The combined effects of the geometric features and strengths of CNGBSM deformation, nanocrack blunting and length on critical SIFs for dislocation emission depend upon nanograin size and material parameters in a typical situation where nanocrack blunting and growth processes are controlled by dislocation emission from nanocrack tips. It is theoretically shown that the cooperative CNGBSM deformation and nanocrack blunting have great influence on dislocation emission from blunt nanocrack tip.     

On gradient field theories: gradient magnetostatics and gradient elasticity

In this work, the fundamentals of gradient field theories are presented and reviewed. In particular, the theories of gradient magnetostatics and gradient elasticity are investigated and compared. For gradient magnetostatics, non-singular expressions for the magnetic vector gauge potential, the Biot–Savart law, the Lorentz force and the mutual interaction energy of two electric current loops are derived and discussed. For gradient elasticity, non-singular forms of all dislocation key formulas (Burgers equation, Mura equation, Peach–Koehler stress equation, Peach–Koehler force equation, and mutual interaction energy of two dislocation loops) are presented. In addition, similarities between an electric current loop and a dislocation loop are pointed out. The obtained fields for both gradient theories are non-singular due to a straightforward and self-consistent regularization.     

Misfit dislocation loops in composite core-shell nanoparticles

The critical conditions have been calculated for the generation of circular prismatic loops of misfit dislocations at the interfaces in spherically symmetric composite core-shell nanoparticles. It has been shown that the formation of these loops becomes energetically favorable if the misfit parameter exceeds a critical value, which is determined by the geometry of the system. The most preferred position of the dislocation loop is in the equatorial plane of the nanoparticle. For a given radius of the nanoparticle, there is a minimum value of the critical misfit parameter below which the generation of a misfit dislocation is energetically unfavorable for any ratio of the core and shell radii. For a misfit parameter exceeding the minimum critical value, there are two critical values of the reduced radius of the particle core in the interval between which the generation of a dislocation loop is energetically favorable. This interval increases with increasing misfit parameter for a fixed particle size and decreases with decreasing particle size for a fixed misfit parameter.