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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 |
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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.
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Received: 25 July 2010
Revised: 20 August 2010
Accepted manuscript online:
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Fund: 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). |
Cite this article:
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 2011 Chin. Phys. B 20 026102
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