Wang Ke, Zhang WeiGang, Xu JinQuan, Dan WenJiao
Department of Engineering Mechanics, School of Naval Architecture, Ocean and Civil Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China.
State Key Laboratory of Ocean Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China.
J Mol Model. 2022 Jan 26;28(2):47. doi: 10.1007/s00894-022-05037-7.
Atomistic simulations were performed to investigate the relationships among the misorientation, dislocation density, and grain boundary energy of twist and tilt bi-crystal grain boundaries. In this work, the grain boundary energies were calculated based on the embedded-atom method interatomic potential for Cu. The results show that the dislocation density of the grain boundary changes with the rotation angle, thereby affecting the grain boundary energy. Furthermore, the grain boundary energy of a grain boundary with no dislocations is greater than that of a grain boundary with dislocations, which results from the distribution of the atomic potential energy on the grain boundaries. Additionally, the grain boundary energy increases with the dislocation density of the grain boundary in the case of dislocations on the grain boundary. On this basis, a new relationship is proposed for the misorientation angle and grain boundary energy. We assume that when the driving force of dislocation nucleation breaks through the grain boundary energy barrier, the grain boundary energy declines.
进行了原子模拟，以研究扭转和倾斜双晶晶界的取向差、位错密度和晶界能之间的关系。在这项工作中，基于铜的嵌入原子法原子间势计算了晶界能。结果表明，晶界的位错密度随旋转角度而变化，从而影响晶界能。此外，无位错晶界的晶界能大于有位错晶界的晶界能，这是由晶界上原子势能的分布所致。另外，在晶界存在位错的情况下，晶界能随晶界位错密度的增加而增加。在此基础上，提出了取向差角与晶界能的新关系。我们假设，当位错形核驱动力突破晶界能垒时，晶界能下降。
