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
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
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.
Received: 10 June 2003
Revised: 19 December 2003
Accepted manuscript online:
PACS:
68.35.Md
(Surface thermodynamics, surface energies)
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos 50271038 and 59931010).
Cite this article:
Zhang Jian-Min (张建民), Ma Fei (马飞), Xu Ke-Wei (徐可为) Calculation of the surface energy of fcc metals with modified embedded-atom method 2004 Chinese Physics 13 1082
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