Electronic structure and cohesive properties of metastable phase Ni3Mo

被引：0
作者：
Pan, JS
Huang, XY
Fan, YD
机构：
[1] Department of Materials Science, Tsinghua University
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1996年 / 65卷 / 09期
关键词：
electronic structure; LMTO method; Ni3Mo metastable crystalline phase; structure stability; first-principles calculation; cohesive property;
D O I：
10.1143/JPSJ.65.2761
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic structures and cohesive properties of the L1(2) and D0(19) structures of the metastable Ni3Mo crystalline phase have been studied using the first-principles linear muffin-tin orbital method. The total energy of this metastable crystalline phase is calculated as a function of the Wigner-Seitz radius. The predicted structure is in agreement with that observed experimentally and the calculated equilibrium lattice parameter agrees well with the experimental value. The electronic structure is used to determine the relative stability of different structures.
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页码：2761 / 2763
页数：3
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