Multiple time step molecular dynamics simulation for interaction between dislocations and grain boundaries

作     者：X.Y.Li W.Yang Department of Engineering Mechanics,Tsinghua University,Beijing 100084.China 

作者机构：Department of Engineering Mechanics Tsinghua University 

出 版 物：《Acta Mechanica Sinica》 (力学学报（英文版）)

年 卷 期：2005年第21卷第4期

页      面：371-379页

核心收录：

学科分类：07[理学] 070104[理学-应用数学] 0802[工学-机械工程] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：The project supported by the National Natural Science Foundation of China(the 973 Project 2004CB619304) 

主　　题：Multiple time step Molecular dynamics ,Dislocation Grain boundary 

摘      要：A multiple time step algorithm, called reversible reference system propagator algorithm, is introduced for the long time molecular dynamics simulation. In contrast to the conventional algorithms, the multiple time method has better convergence, stability and efficiency. The method is validated by simulating free relaxation and the hypervelocity impact of nano-clusters. The time efficiency of the multiple time step method enables us to investigate the long time interaction between lattice dislocations and low-angle grain boundaries.