中国物理B ›› 2011, Vol. 20 ›› Issue (2): 26102-026102.doi: 10.1088/1674-1056/20/2/026102
解丽娟1, 张建民1, 张研2, 徐可为3
Zhang Yan(张研) a)b),Xie Li-Juan(解丽娟)a), Zhang Jian-Min(张建民)a)† , and Xu Ke-Wei(徐可为)c)
摘要: With modified analytical embedded-atom method and molecular dynamics simulation, this paper simulates the strain energy and the equilibrium core structure of a<100> edge dislocation in BCC metal iron on atomistic scale. In addition, the trapping effect of dislocation on vacancy is investigated as well. The results show that the equilibrium dislocation core is quite narrow and has a C2v symmetry structure. Calculated strain energy Es of the dislocation is a linear function of ln (R/2b) while R≥5.16 Å (1 Å=0.1 nm), in excellent agreement with the elasticity theory prediction. Determined core radius and energy are 5.16 Å and 0.62 eV/Å, respectively. The closer the vacancy to the dislocation line is, the lower the vacancy formation energy is, this fact implies that the dislocation has a trend to trap the vacancy, especially for a separation distance of the vacancy from dislocation line being less than two lattice constants.
中图分类号: (Metals and alloys)