Interatomic Potentials for NiZr alloys from experimental and ab initio calculations

被引：0
|
作者：
Tan, K [1 ]
Lin, MH [1 ]
Wang, NQ [1 ]
Zhang, QE [1 ]
机构：
[1] Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China
来源：
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES | 2002年 / 18卷 / 01期
关键词：
ab initio; NiZr alloy; many-body interatomic potential;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We applied an approach to the development of many-body interatomic potentials for NiZr alloys, gaining an improved accuracy and reliability. The functional form of the potential is that of the embedded method, but it has been improved as follows. (1) The database used for the development of the potential includes both experimental data and a large set of energies of different structures of the alloys generated by Fab initio calculations. (2) The optimum parametrization of the potential for the given database is obtained by fitting. Using this approach we developed reliable interatomic potentials for Ni and Zr. The potential accurately reproduces basic equilibrium properties of the alloys.
引用
收藏
页码：38 / 41
页数：4
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