Site preference and structural transition of R(Ni, M)5 (R = La, Nd, Gd), (M = Al, Fe, Co, Cu, Mn)

被引：9
|
作者：
Xie, JY
Chen, NX [1 ]
机构：
[1] Univ Sci & Technol Beijing, Inst Mat Sci & Engn, Beijing 100083, Peoples R China
[2] Tsing Hua Univ, Dept Phys, Beijing 100084, Peoples R China
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2004年 / 381卷 / 1-2期
关键词：
phase stability; site preference; inter-atomic potential; lattice inversion; structural transition;
D O I：
10.1016/j.jallcom.2004.03.092
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 phase stability, structural parameter, site preference of R(Ni, M)(5) (R = La, Nd) and structural transition of RNi5-xAlx (R = Nd, Gd) have been studied by using a series of interatomic potentials acquired by lattice inversion method. The calculated lattice parameters are found in good agreement with the values deduced from experiments. The calculated results show that the M (M = Al, Fe, Co, Mn) atoms preferentially occupy the 3g site; the Cu atoms prefer the 2c site and the structure of RNi5-xAlx (R = Nd, Gd) will transfer from CaCu5 structure to HoNi2.6Ga2.4 structure for high aluminum content. (C) 2004 Elsevier B.V. All rights reserved.
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页码：1 / 8
页数：8
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