中国物理B ›› 2004, Vol. 13 ›› Issue (7): 1082-1090.doi: 10.1088/1009-1963/13/7/020

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Calculation of the surface energy of fcc metals with modified embedded-atom method

张建民1, 马飞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 Behaviour of Materials, Xi'an Jiaotong University, Xi'an 710049, China
  • 收稿日期:2003-06-10 修回日期:2003-12-19 出版日期:2004-07-05 发布日期:2005-07-05
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 50271038 and 59931010).

Calculation of the surface energy of fcc metals with modified embedded-atom method

Zhang Jian-Min (张建民)a, Ma Fei (马飞)a, Xu Ke-Wei (徐可为)b   

  1. a College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; b State Key Laboratory for Mechanical Behaviour of Materials, Xi'an Jiaotong University, Xi'an 710049, China
  • Received:2003-06-10 Revised:2003-12-19 Online:2004-07-05 Published:2005-07-05
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 50271038 and 59931010).

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摘要： The surface energies for 38 surfaces of fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Rh and Ir have been calculated by using the modified embedded-atom method. The results show that, for Cu, Ag, Ni, Al, Pb and Ir, the average values of the surface energies are very close to the polycrystalline experimental data. For all fcc metals, as predicted, the close-packed (111) surface has the lowest surface energy. The surface energies for the other surfaces increase linearly with increasing angle between the surfaces (hkl) and (111). This can be used to estimate the relative values of the surface energy.

关键词: fcc metals, surface energy, calculation, modified embedded-atom method

Abstract: The surface energies for 38 surfaces of fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Rh and Ir have been calculated by using the modified embedded-atom method. The results show that, for Cu, Ag, Ni, Al, Pb and Ir, the average values of the surface energies are very close to the polycrystalline experimental data. For all fcc metals, as predicted, the close-packed (111) surface has the lowest surface energy. The surface energies for the other surfaces increase linearly with increasing angle between the surfaces (hkl) and (111). This can be used to estimate the relative values of the surface energy.

Key words: fcc metals, surface energy, calculation, modified embedded-atom method

中图分类号:  (Surface thermodynamics, surface energies)

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