中国物理B ›› 2008, Vol. 17 ›› Issue (2): 662-668.doi: 10.1088/1674-1056/17/2/050

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Atomistic simulation of kink structure on edge dislocation in bcc iron

于 涛1, 陈丽群2, 王崇愚3   

  1. (1)Central Iron and Steel Research Institute, Beijing 100081, China; (2)Central Iron and Steel Research Institute, Beijing 100081, China;College of Sciences, Central South University of Forestry & Technology, Changsha 410004, China; (3)Central Iron and Steel Research Institute, Beijing 100081, China;Department of Physics, Tsinghua University, Beijing 100084, China
  • 收稿日期:2006-10-09 修回日期:2007-06-21 出版日期:2008-02-20 发布日期:2008-02-20
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No 2006CB605102) and the Science Foundation of Central South University of Forestry {\&} Technology, China (Grant No 06y016).

Atomistic simulation of kink structure on edge dislocation in bcc iron

Chen Li-Qun(陈丽群)a)b)†, Wang Chong-Yu(王崇愚)a)c), and Yu Tao(于涛)a)   

  1. a Central Iron and Steel Research Institute, Beijing 100081, China; b College of Sciences, Central South University of Forestry & Technology, Changsha 410004, China; c Department of Physics, Tsinghua University, Beijing 100084, China
  • Received:2006-10-09 Revised:2007-06-21 Online:2008-02-20 Published:2008-02-20
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No 2006CB605102) and the Science Foundation of Central South University of Forestry {\&} Technology, China (Grant No 06y016).

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摘要： Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 $\lan111\ran${\{}011{\}} and 1/2 $\lan111\ran${\{}112{\}} edge dislocations (EDs) in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 $\lan111\ran${\{}011{\}} and 1/2 $\lan111\ran${\{}112{\}} EDs are calculated, the formation energies are 0.05\,eV and 0.04\,eV, and widths are 6.02b and 6.51b, respectively (b is the magnitude of the Burgers vector). The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe.

关键词: molecular dynamics, edge dislocation, kink structure, bcc iron

Abstract: Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 $\langle111\rangle${011} and 1/2 $\langle111\rangle${112} edge dislocations (EDs) in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 $\langle111\rangle${011} and 1/2 $\langle111\rangle${112} EDs are calculated, the formation energies are 0.05 eV and 0.04 eV, and widths are 6.02b and 6.51b, respectively (b is the magnitude of the Burgers vector). The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe.

Key words: molecular dynamics, edge dislocation, kink structure, bcc iron

中图分类号:  (Theories and models of crystal defects)

  • 61.72.Bb
61.72.Ff (Direct observation of dislocations and other defects (etch pits, decoration, electron microscopy, x-ray topography, etc.))