Structural stability and site preference of Pr(Fe, M)12 and Pr(Fe, M)12Nx (M = Ti, V, Cr, Mo)

被引：4
|
作者：
Qian, P [1 ]
Chen, NX
Shen, J
机构：
[1] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China
[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
来源：
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 2005年 / 13卷 / 06期
关键词：
D O I：
10.1088/0965-0393/13/6/005
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A systemic study of the structural properties of Pr(Fe, M)(12) and Pr(Fe, M)(12)N-x (M = Ti, V, Cr, Mo) compounds has been performed by a series of interatomic pair potentials obtained through the lattice inversion method. Adding a ternary element Ti, V, Cr or Mo makes the crystal cohesive energy of Pr(Fe, M)(12) decrease markedly, which indicates that Ti, V, Cr or Mo helps stabilize the crystal structure. The calculated preferentially occupation site of the stabilizing element M is found to be the 8i site. The interstitial N atoms only occupy 2b interstitial sites in Pr(Fe, M)(12). The calculated results correspond well to available experimental data. The method utilized in the present investigation provides an effective approach to predict different properties of Pr(Fe, M)(12) and Pr(Fe, M)(12)N-x.
引用
收藏
页码：851 / 860
页数：10
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