中国物理B ›› 2005, Vol. 14 ›› Issue (5): 1015-1020.doi: 10.1088/1009-1963/14/5/028

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Atomic-scale calculation of energies of Cu (001) twist boundaries

张建民1, 魏秀梅1, 辛红1, 徐可为2   

  1. (1)College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, China; (2)State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
  • 收稿日期:2004-08-05 修回日期:2004-11-03 出版日期:2005-05-19 发布日期:2005-05-19
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 50271038).

Atomic-scale calculation of energies of Cu (001) twist boundaries

Zhang Jian-Min (张建民)a, Wei Xiu-Mei (魏秀梅)a, Xin Hong (辛红)a, Xu Ke-Wei (徐可为)b   

  1. a College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi, China; b State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
  • Received:2004-08-05 Revised:2004-11-03 Online:2005-05-19 Published:2005-05-19
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 50271038).

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摘要： Unrelaxed energies for Cu (001) twist grain boundaries (GBs) have been calculated using Modified Analytical Embedded Atom Method (MAEAM). The results show that, except zero energy at (perfect crystal), a small cusp exists at the twist angle of 36.87° corresponding to , which agrees with experimental results. For other misorientations, the GB energies keep almost constant even for a twist angle as small as 1.94°. Homogeneous expansion and that perpendicular to the GB plane result in obvious decrease of energy, especially the latter.

关键词: grain boundary energy, calculation, MAEAM, expansion

Abstract: Unrelaxed energies for Cu (001) twist grain boundaries (GBs) have been calculated using Modified Analytical Embedded Atom Method (MAEAM). The results show that, except zero energy at  0° (perfect crystal), a small cusp exists at the twist angle of 36.87° corresponding to $\varSigma=5$, which agrees with experimental results. For other misorientations, the GB energies keep almost constant even for a twist angle as small as 1.94°. Homogeneous expansion and that perpendicular to the GB plane result in obvious decrease of energy, especially the latter.

Key words: grain boundary energy, atomic-scale calculation, MAEAM, expansion

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  • 6185