纯物质晶界结构及运动的晶体相场法模拟

Simulation of the structure and motion of grain boundary in pure substances by phase field crystal model

采用晶体相场模型,分别模拟了纯物质小角度晶界和大角度晶界结构及变形过程中的晶粒转动及晶界迁移.结果表明,小角度晶界迁移的主要机理是构成晶界的位错的滑移和攀移,而大角度晶界的迁移主要依靠晶界两侧原子的跳动及晶界位错等缺陷的运动.

The phase field crystal model was used to simulate the structure of the small angle and the large angle grain boundary （GB）,the grain rotation and the GB migration during deformation. Simulated results show that the dislocation glide and climb are the main mechanisms for the small angle GB migration. While for the large angle GB,GB migration occurs by the atoms jumping over the grain boundary and the motion of dislocations and other defects.