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

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