Interatomic potentials and atomistic calculations of some metal hydride systems

被引：20

作者：

Liu, SJ ^{[1
]}

Shi, SQ ^{[1
]}

Huang, H ^{[1
]}

Woo, CH ^{[1
]}

机构：

[1] Hong Kong Polytech Univ, Dept Mech Engn, Hong Kong, Hong Kong, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2002年 / 330卷

关键词：

ab initio interatomic potential calculations; inverted pair potentials; metal hydrides;

D O I：

10.1016/S0925-8388(01)01451-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The effective interatomic pair potentials for Ti, Zr, Hf, V, Nb, Ta and their hydrides are obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method, and then the inverted pair potentials are used to calculate the mechanical and thermal properties of these hydrides. (C) 2002 Published by Elsevier Science B.V.

引用

页码：64 / 69

页数：6

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