A new scheme of many-body potentials for hcp metals

被引：15
作者：
Chen, SL [1 ]
Xu, JC [1 ]
Zhang, HS [1 ]
机构：
[1] Lanzhou Univ, Dept Mat Sci, Lanzhou 730000, Gansu, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2004年 / 29卷 / 04期
关键词：
embedded atomic method; many-body potential; embedding energy function; electronic density; cohesive energy;
D O I：
10.1016/j.commatsci.2003.12.001
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A nonspherical symmetric model of embedding atom potential is schemed for hexagonal close-packed (hcp) metals. The empirical embedding energy function and core-core repulsion used in this paper are based on the embedded atom theories of Daw-Baskes (D-B) and Finnis-Sinclair (F-S). The cohesive energy, vacancy formation energy, bulk modulus and elastic constants of five hcp metals are calculated and compared with the experimental data. The results show that it is useful in the calculations of mechanical and cohesive properties of hcp metals and can be used in computer simulations of the study of material properties with molecular dynamic method. (C) 2003 Elsevier B.V. All rights reserved.
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页码：428 / 436
页数：9
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