Relaxed energy and structure of edge dislocation in iron

doi:10.1088/1674-1056/20/2/026102

中国物理B ›› 2011, Vol. 20 ›› Issue (2): 26102-026102.doi: 10.1088/1674-1056/20/2/026102

Relaxed energy and structure of edge dislocation in iron

解丽娟¹, 张建民¹, 张研², 徐可为³

(1)College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; (2)College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; Laboratoire SPMS, école Centrale Paris, CNRS-UMR 8580, 92295 Chatenay-Malabry Cedex, France; (3)State Key Laboratory for Mechanical Behaviour of Materials, Xi'an Jiaotong University, Xi'an 710049, China

收稿日期:2010-07-25 修回日期:2010-08-20 出版日期:2011-02-15 发布日期:2011-02-15
基金资助:
Project supported by the State Key Development Program for Basic Research of China (Grant No. 2004CB619302), and the National Natural Science Foundation of China (Grant No. 51071098).

Relaxed energy and structure of edge dislocation in iron

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)

^a College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; ^b Laboratoire SPMS, école Centrale Paris, CNRS-UMR 8580, 92295 Chatenay-Malabry Cedex, France; ^c State Key Laboratory for Mechanical Behaviour of Materials, Xi'an Jiaotong University, Xi'an 710049, China

Received:2010-07-25 Revised:2010-08-20 Online:2011-02-15 Published:2011-02-15
Supported by:
Project supported by the State Key Development Program for Basic Research of China (Grant No. 2004CB619302), and the National Natural Science Foundation of China (Grant No. 51071098).

摘要/Abstract

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 C_2v symmetry structure. Calculated strain energy E_s 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.

关键词: iron, edge dislocation, vacancy, modified analytical embedded-atom method

Abstract: With modified analytical embedded-atom method and molecular dynamics simulation, this paper simulates the strain energy and the equilibrium core structure of $a\langle 100 \rangle$ 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 $C_{2v} $ symmetry structure. Calculated strain energy $E_s$ of the dislocation is a linear function of $\ln (R/2b)$ while $R\ge 5.16$~{\AA} (1 Å=0.1 nm), in excellent agreement with the elasticity theory prediction. Determined core radius and energy are 5.16~{\AA} and 0.62~eV/{\AA}, 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.

Key words: iron, edge dislocation, vacancy, modified analytical embedded-atom method

中图分类号: (Metals and alloys)

61.82.Bg

61.72.Lk (Linear defects: dislocations, disclinations) 61.72.jd (Vacancies)

张研, 解丽娟, 张建民, 徐可为. Relaxed energy and structure of edge dislocation in iron[J]. 中国物理B, 2011, 20(2): 26102-026102.

Zhang Yan(张研), Xie Li-Juan(解丽娟), Zhang Jian-Min(张建民), and Xu Ke-Wei(徐可为). Relaxed energy and structure of edge dislocation in iron[J]. Chin. Phys. B, 2011, 20(2): 26102-026102.

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Relaxed energy and structure of edge dislocation in iron

Relaxed energy and structure of edge dislocation in iron

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