Molecular Dynamics Study of High-Temperature Grain-Boundary Stability in a (100) sigma = 29 Bicrystal Model

摘要

A new molecular dynamics program for the investigation of planar bicrystalline interfaces at high temperature and finite external stress has been developed. The constant-stress (Parrinello-Rahman) method is combined with a Region I-Region II treatment of the borders, thus avoiding (1) 3d-periodic border conditions (and therefore the presence of two interfaces in the computational unit cell) and (2) unphysical constraints arising from fixed borders. The usefulness of this new ''semi-periodic border'' treatment is illustrated in an investigation of the high-temperature stability and structure of the sigma = 29 (100) twist grain boundary. 7 refs., 5 figs. (ERA citation 13:013510)