分子动力学方法在研究材料力学行为中的应用进展

报道近年来分子动力学方法应用于研究位错、裂纹、晶界及其相互作用方面的进展．主要包括:裂纹尖端的位错发射,位错发射的不稳定堆垛能,晶体与裂纹’几何关系对位错发射的影响,温度对位错发射的影响以及由裂纹尖端发射的位错列与不对称倾侧晶界的相互作用．报道主要以我们的工作为主,重点讨论裂纹尖端位错发射的研究结果      

Uniformly moving screw dislocation interacting with interface cracks in anisotropic bimaterials

This paper attempts to investigate the problem for the interaction between a uniformly subsonic moving screw dislocation and interface cracks in two dissimilar anisotropic materials. Using Riemann–Schwarz’s symmetry principle integrated with the analysis singularity of complex functions, we present the general elastic solutions of this problem and the closed form solutions for interface containing one and two cracks. The expressions of stress intensity factors at the crack tips and image force acting on moving dislocation are derived explicitly. The results show that the stress intensity factors at the crack tips decrease with increasing velocity of dislocation, and larger dislocation velocity leads to the equilibrium position of dislocation leaving from crack tips. The presented solutions contain previously known results as the special cases.     

Molecular-dynamics simulation-based cohesive zone representation of intergranular fracture processes in aluminum

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics (MD) simulations. An MD model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat Σ99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element—an atomistic analog to a continuum cohesive zone model element—the results from the MD simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion.     

Coupled quantum–continuum analysis of crack tip processes in aluminum

A concurrent multiscale method is presented that couples a quantum mechanically governed atomistic domain to a continuum domain. The approach is general in that it is applicable to a wide range of quantum and continuum material modeling methodologies. It also provides quantifiable and controllable coupling errors via a force-based-coupling strategy. The applications presented here utilize an atomistic region that is governed by Kohn–Sham density functional theory and a continuum region governed by linear elasticity with discrete dislocation capabilities. As a validation we compute the core structure of a screw dislocation in aluminum and compare to previously published results. Then we investigate two crack orientations in aluminum and predict the critical load at which crack propagation and crack tip dislocation nucleation occurs. We compute critical loads with both LDA and GGA exchange correlation functionals and compare our results to popular empirical potentials in the context of classical continuum models. Overall this work aims to lay a foundation for future quantum mechanics-based investigations of crack tip processes involving Al alloys and impurity elements.     

Energy dissipation mechanisms in ductile fracture

The objective is to investigate energy dissipation mechanisms that operate at different length scales during fracture in ductile materials. A dimensional analysis is performed to identify the sets of dimensionless parameters which contribute to energy dissipation via dislocation-mediated plastic deformation at a crack tip. However, rather than using phenomenological variables such as yield stress and hardening modulus in the analysis, physical variables such as dislocation density, Burgers vector and Peierls stress are used. It is then shown via elementary arguments that the resulting dimensionless parameters can be interpreted in terms of competitions between various energy dissipation mechanisms at different length scales from the crack tip; the energy dissipations mechanisms are cleavage, crack tip dislocation nucleation and also dislocation nucleation from a Frank-Read source. Therefore, the material behavior is classified into three groups. The first two groups are the well-known intrinsic brittle and intrinsic ductile behavior. The third group is designated to be extrinsic ductile behavior for which Frank-Read dislocation nucleation is the initial energy dissipation mechanism. It is shown that a material is predicted to exhibit extrinsic ductility if the dimensionless parameter bρ_disl^1/2 (b is Burgers vector, ρ_disl is dislocation density) is within a certain range defined by other dimensionless parameters, irrespective of the competition between cleavage and crack tip dislocation nucleation. The predictions compare favorably to the documented behavior of a number of different classes of materials.     

A Peierls criterion for the onset of deformation twinning at a crack tip

A criterion for the onset of deformation twinning (DT) is derived within the Peierls framework for dislocation emission from a crack tip due to Rice (J. Mech. Phys. Solids 40(2) (1992) 239). The critical stress intensity factor (SIF) is obtained for nucleation of a two-layer microtwin, which is taken to be a precursor to DT. The nucleation of the microtwin is controlled by the unstable twinning energyγ_ut, a new material parameter identified in the analysis. γ_ut plays the same role for DT as γ_us, the unstable stacking energy introduced by Rice, plays for dislocation emission. The competition between dislocation emission and DT at the crack tip is quantified by the twinning tendencyT defined as the ratio of the critical SIFs for dislocation nucleation and microtwin formation. DT is predicted when T>1 and dislocation emission when T<1. For the case where the external loading is proportional to a single load parameter, T is proportional to . The predictions of the criterion are compared with atomistic simulations for aluminum of Hai and Tadmor (Acta Mater. 51 (2003) 117) for a number of different crack configurations and loading modes. The criterion is found to be qualitatively exact for all cases, predicting the correct deformation mode and activated slip system. Quantitatively, the accuracy of the predicted nucleation loads varies from 5% to 56%. The sources of error are known and may be reduced by appropriate extensions to the model.     

纳米晶体铝在单轴拉伸下的位错堆积对微裂纹扩展的影响

摘要：针对纳米晶体材料,研究了单轴拉伸载荷作用下纳米晶体铝中的裂纹与裂纹尖端发射的位错所形成的滑移面之间的相互作用。通过分布位错法,将裂纹和滑移面等效为均匀分布的连续位错,获得了裂纹面上应力场。并引入裂纹尖端的无位错区,研究了裂纹尖端无位错区对微裂纹的萌生和主裂扩展之间的影响。结果表明,不考虑裂纹尖端无位错区时,裂纹长度较短,会先在晶界处形成微裂纹,主裂纹较长时,主裂纹会直接穿晶扩展。滑移面与裂纹尖端夹角较大时,会增加裂纹尖端发射的位错个数,从而抑制主裂纹的扩展。考虑裂纹尖端无位错区时,无位错区先于晶界处出现微裂纹,通过主裂纹与微裂纹之间位错的相互发射,导致裂纹与尖端处微裂纹汇合,有效加速了主裂纹的扩展。     

温度对金属材料钼位错发射的影响

应用关联参照模型、随位错位置变化的柔性位移边界条件和三维分子动力学方法研究了体心立方（ＢＣＣ）金属晶体钼在不同温度下裂尖发射位错的力学行为，随着温度的提高，不但发射位错的临界应力强度因子下降而且在同一应 度因子条件下，发射位错的数量出增加，位错速度和不全位错之间的扩展距离对温度不敏感，在位错发射过程中，发现了稳定的和不稳定的两个变形状态，在稳定的有状态，位错发射后，塞积在远离裂纹尖端处；必须增加外     

A technique for studying interaction between a screw dislocation dipole or a concentrated load and a mode III crack crossing an interface

A method of potentially wide application is developed for deriving analytical expressions of the elastic interaction between a screw dislocation dipole or a concentrated force and a crack cutting perpendicularly across the interface of a bimaterial. The cross line composed of the interface and the crack is mapped into a line, and then the complex potentials are educed. The Muskhelishvili method is extended by creating a Plemelj function that matches the singularity of the real crack tips, and eliminates the pseudo tips’ singularity induced by the conformal mapping. The stress field is obtained after solving the Riemann–Hilbert boundary value problem. Based on the stress field expressions, crack tip stress intensity factors, dislocation dipole image forces and image torque are formulated. Numerical curves show that both the translation and rotation must be considered in the static equilibrium of the dipole system. The crack tip stress intensity factor induced by the dipole may rise or drop and the crack may attract or reject the dipole. These trends depend not only on the crack length, but also on the dipole location, the length and the angle of the dipole span. Generally, the horizontal image force exerted at the center of the dislocation dipole is much smaller than the vertical one. Whether the dipole subjected to clockwise torque or anticlockwise torque is determined by whether the Burgers vector of the crack-nearby dislocation of the dipole is positive or negative. A concentrated load induces no singularity to crack tip stress fields as the load is located at the crack line. However, as the concentrated force is not located on the crack line but approaches the crack tip, the nearby crack tip stress intensity factor K_IIIu increases steeply to infinity.     

Effect of temperature on dislocation emission from crack tip for BCC metal Mo

The effect of thermally activated energy on the dislocation emission from a crack tip in BCC metal Mo is simulated in this paper. Based on the correlative reference model on which the flexible displacement boundary scheme is introduced naturally, the simulation shows that as temperature increases the critical stress intensity factor for the first dislocation emission will decrease and the total number of emitted dislocations increase for the same external load. The dislocation velocity and extensive distance among partial dislocations are not sensitive to temperature. After a dislocation emission, two different deformation states are observed, the stable and unstable deformation states. In the stable deformation state, the nucleated dislocation will emit from the crack tip and piles up at a distance far away from the crack tip, after that the new dislocation can not be nucleated unless the external loading increases. In the unstable deformation state, a number of dislocations can be emitted from the crack tip continuously under the same external load. The project is supported by the National Natural Science Foundation of China.     

Dislocation shielding of a cohesive crack

Dislocation interaction with a cohesive crack is of increasing importance to computational modelling of crack nucleation/growth and related toughening mechanisms in confined structures and under cyclic fatigue conditions. Here, dislocation shielding of a Dugdale cohesive crack described by a rectangular traction-separation law is studied. The shielding is completely characterized by three non-dimensional parameters representing the effective fracture toughness, the cohesive strength, and the distance between the dislocations and the crack tip. A closed form analytical solution shows that, while the classical singular crack model predicts that a dislocation can shield or anti-shield a crack depending on the sign of its Burgers vector, at low cohesive strengths a dislocation always shields the cohesive crack irrespective of the Burgers vector. A numerical study shows the transition in shielding from the classical solution of Lin and Thomson (1986) in the high strength limit to the solution in the low strength limit. An asymptotic analysis yields an approximate analytical model for the shielding over the full range of cohesive strengths. A discrete dislocation (DD) simulation of a large (>10³) number of edge dislocations interacting with a cohesive crack described by a trapezoidal traction-separation law confirms the transition in shielding, showing that the cohesive crack does behave like a singular crack at very high cohesive strengths (∼7 GPa), but that significant deviations in shielding between singular and cohesive crack predictions arise at cohesive strengths around 1GPa, consistent with the analytic models. Both analytical and numerical studies indicate that an appropriate crack tip model is essential for accurately quantifying dislocation shielding for cohesive strengths in the GPa range.     

Nanoscale rotational deformation effect on dislocation emission from an elliptically blunted crack tip in nanocrystalline materials

A grain size-dependent model is theoretically established to describe the effect of a special physical micromechanism of plastic flow on the dislocation emission from an elliptical blunt crack tip in nanocrystalline solids. The micromechanism represents the fast nanoscale rotational deformation (NRD) occurring through collective events of ideal nanoscale shear near crack tips, which as a stress source is approximately equivalent to a quadrupole of wedge disclinations. By the complex variable method, the grain size-dependent criterion for the dislocation emission from an elliptical blunt crack tip is derived. The influence of the grain size and the features of NRD on the critical stress intensity factors for dislocation emission is evaluated. The results indicate that NRD releases the high stresses near the crack tip region and thereby enhances the critical stress intensity factor for dislocation emission. The NRD has great influence on the most probable angle for dislocation emission. The critical stress intensity factor will increase with the increment of the grain size, which means the emission of the dislocation becomes more difficult for larger grain size due to the effect of NRD.     

带有中间裂纹载流薄板放电瞬间耦合场的数值模拟

应用耦合场理论采用数值分析的方法计算了具有中间裂纹的导电薄板在放电瞬间裂纹端区域附近的温度场、温度梯度场的分布状态。计算结果表明：由于电流产生的焦耳热源的作用，裂纹尖端处温度瞬时急剧升高，能够在很小的范围内熔化形成微小的口，裂纹前缘的曲率半径增加了几个数量级，显著地减少了应力集中，阻止了干线裂纹源的形成，有效地遏制了裂纹的扩展，数值模拟采用了热－电耦合的分析方法，考虑了材料电阻随温度变化和电流流过生成的内热源间的相互作用，同时考虑了导热系数和比热随温度变化所产生的影响，对于具有中间裂纹的载流反，根据结构、材质、边界条件及通电电流的对称性，计算得到了两个裂纹尖端完全对称的结果。     

Surface dislocation nucleation from frictional sliding contacts

We examine the conditions for dislocation nucleation beneath a plane strain rectangular indenter using an analytical model. Firstly, the equivalent driving force on a singularity is derived in a compact form. With this general result, the driving force is expressed in the form of complex integral formulae in terms of Muskhelishvili’s complex potentials for rectangular edged contacts. Then, adopting the Rice–Thomson model, we propose a dislocation nucleation criterion for stress contacted surface. The validity of the criterion is compared with a simple experimental result and shows good agreement. The results are discussed and conclusions are drawn.     

Transient analysis of a propagating crack with finite length subjected to a horizontally polarized shear wave

In this study, the transient response of a finite crack subjected to an incident horizontally polarized shear wave and then propagated with a constant speed in an unbounded elastic solid is investigated. Initially, the finite crack with crack length l is stress-free and at rest. At time t = 0, an incident horizontally polarized shear wave strikes at one of the crack tips and will arrive at the other tip at a later time. Then, two crack tips propagate along the crack tip line with different velocities as the corresponding stress intensity factors reach their fracture toughness. The correspondent configuration is shown in Fig. 1

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Fig. 1. Configuration and coordinate systems of a finite crack in an unbounded medium.

. In analyzing this problem, diffracted waves generated by two propagating crack tips must be taken into account and it makes the analysis extremely difficult. In order to solve this problem, the transform formula in the Laplace transform domain between moving and stationary coordinates is first established. Complete solutions are determined by superposition of proposed fundamental solutions in the Laplace transform domain. The fundamental solutions to be used are from the problems of applying exponentially distributed traction and screw dislocation on crack faces and along the crack tip line, respectively. The exact transient solutions of dynamic stress intensity factor for the first few diffracted waves that arrive at two crack tips are obtained and expressed in compact formulations. Numerical calculations of dynamic stress intensity factors for both tips are evaluated and the results are discussed in detail.     

On the nucleation of a Zener crack from a wedge disclination dipole in the presence of a circular inhomogeneity

The nucleation of a Mode-I Zener crack from a wedge disclination dipole in the presence of a circular inhomogeneity is investigated. It is assumed that the disclination dipole and the nucleated Zener crack are along the radial direction of the inhomogeneity. Two cases are studied herein, i.e., the positive or negative wedge disclination of the dipole locates nearer to the inhomogeneity respectively. In order to investigate how various factors such as the elastic mismatch between the inhomogeneity and the matrix influence the nucleation of the Zener crack, the Stress Intensity Factor (SIF) at the sharp tip of the Zener crack is determined for different sets of geometric and material parameters with the distributed dislocation technique. The formulated singular integral equations are then solved numerically. Our results indicate that a nearby ‘hard’ inhomogeneity (having a higher shear modulus than the matrix) is beneficial to the crack nucleation for the first case (the positive disclination locates nearer to the inhomogeneity) while it retards the crack nucleation for the second case (the negative disclination locates nearer to the inhomogeneity). A nearby ‘soft’ inhomogeneity is helpful to the crack nucleation for the second case while it has inverse effects on the crack nucleation for the first case. This phenomenon can be explained with the concept of material force. The characteristics of the crack nucleation and the effects of the disclination strength, the distance between the inhomogeneity and the dipole, the disclination dipole arm length and inhomogeneity size on the crack nucleation are also systematically studied. The obtained results are helpful to characterize and enhance the strength of precipitate alloys and particle reinforced composites.     

Exact solutions for piezoelectric screw dislocations near two asymmetrical edge cracks emanating from an elliptical hole

The interaction between piezoelectric screw dislocations and two asymmetrical interfacial cracks emanating from an elliptic hole under combined mechanical and electric load at infinity is dealt with. The closed-form solutions are derived for complex potentials and generalized stress fields. In the limiting cases, some well-known results can be obtained from the present solutions. Moreover, some new exact solutions are shown. The stress intensity factor and the energy release rate at the right tip due to a screw dislocation near the right interfacial crack are also calculated. The results show that the shielding effect of dislocation on crack expanding decreases with the increase in dislocation azimuth angle and the distance between the dislocation and the crack tip, and the repulsion acting on the dislocation from the other half plane demotes crack propagation. The increasing of the length of the other crack promotes crack growth, but the increasing of the minor semi-axis demotes it.     

EFFECTS OF DISLOCATION CONFIGURATION, CRACK BLUNTING AND FREE SURFACES ON THE TRIGGERING LOAD OF DISLOCATION SOURCES

The effects of dislocation configuration,crack blunting and free surfaces on the triggering load of dislocation sources in the vicinity of a crack or a wedge tip subjected to a tensile load in the far field are investigated.An appropriate triggering criterion for dislocation sources is proposed by considering the configurational forces acting on each dislocation.The triggering behaviors of dislocation sources near the tips of a crack and a wedge are compared.It is also found that the blunting of crack tip and the presence of free surfaces near the crack or the wedge have considerable influences on the triggering load of dislocation sources.This study might be of significance to gaining a deeper understanding of the brittle-to-ductile transition of materials.     

Some basic problems in anisotropic bimaterials with a viscoelastic interface

This research is devoted to the study of anisotropic bimaterials with Kelvin-type viscoelastic interface under antiplane deformations. First we derive the Green’s function for a bimaterial with a Kelvin-type viscoelastic interface subjected to an antiplane force and a screw dislocation by means of the complex variable method. Explicit expressions are derived for the time-dependent stress field induced by the antiplane force and screw dislocation. Also presented is the time-dependent image force acting on the screw dislocation due to its interaction with the Kelvin-type viscoelastic interface. Second we investigate a rectangular inclusion with uniform antiplane eigenstrains embedded in one of the two bonded anisotropic half-planes by virtue of the derived Green’s function for a line force. The explicit expressions for the time-dependent stress field induced by the rectangular inclusion are obtained in terms of the simple logarithmic and exponential integral functions. It is observed that in general the stresses exhibit the logarithmic singularity at the four corners of the rectangular inclusion. Our results also show that when one side of the rectangular inclusion lies on the viscoelastic interface, the interfacial tractions are still regular at the two corners of the inclusion which are located on the interface. Last we address a finite Griffith crack normal to the viscoelastic interface by means of the obtained Green’s function for a screw dislocation. The crack problem is formulated in terms of a resulting singular integral equation which is solved numerically. The time-dependent stress intensity factors at the two crack tips are obtained and some interesting features are discussed.     

复合型裂纹断裂的新准则

以Ⅰ-Ⅱ复合型裂纹为研究对象,对裂纹尖端的塑性区分布规律进行了理论分析。引入两组评价裂纹尖端应力场对裂纹扩展影响的参数,考虑裂纹尖端存在的局部塑性变形,并采纳如下两个假设,(1)裂纹沿最短路径穿过塑性区向弹性区扩展,(2)当在扩展方向上的弹塑性边界极半径r大于其临界极半径rC时,裂纹开始扩展。在此基础上,导出了新的复合型裂纹断裂准则,并与现有部分断裂准则及实验结果进行了对比。结果表明：新建立的复合裂纹断裂准则与实验结果吻合程度非常高。最后,阐明了以单一KIC或KIIC建立的复合裂纹扩展准则的局限性以及考虑裂纹尖端当前应力场的必要性。