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 

ADVANCES IN THE STUDY OF MECHANICAL BEHAVIORS OF MATERIALS BY MOLECULAR DYNAMICS METHOD

This paper gives a brief overview of the advances in the research of crack, dislocation, grain boundary and their interactions by molecular dynamics method. The contents include:dislocation nucleation and emission from crack tip; the unstable stacking criterion for the dislocation emission from crack tip; the effect of crack and crystal geometry on the dislocation emission; tem-perature dependent dislocation nucleation and emission processes; and the in-teraction of an array of dislocations emitted from crack tip with asymmetrical tilt grain boundary. The discussions are mainly based on our research results.