Atomistic study of the phase stability and site preference for Gd3(Fe,T)29 (T=V, Ti, Cr, Mo, Cu, Ag)

被引：17

作者：

Chen, NX ^{[1
]}

Shen, J

Wang, XL

机构：

[1] Tsing Hua Univ, Dept Phys, Beijing 100083, Peoples R China

[2] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China

[3] Natl 863 Lab Mat Simulat & Design, Beijing 100083, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2003年 / 359卷 / 1-2期

关键词：

rare earth compounds; transition metal compounds; crystal structure; crystal binding;

D O I：

10.1016/S0925-8388(03)00218-4

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 stability of the intermetallics Gd-3(Fe,T)(29) and the site preferences of the ternary 3d or 4d transition element T were investigated using a series of inter-atomic pair potentials. The calculated results show that either V, Ti, Cr, or Mo atoms can stabilize Gd-3(Fe,T)(29) with monoclinic symmetry. The order of site preference of these stabilizing elements T is 4i2, 4i1 and 4g, where 4i2 corresponds to the greatest energy decrease. The calculated lattice parameters were found to be in good agreement with experiment. It is surprising that simple pair potentials can describe these extremely anisotropic materials. The calculated results also show that the addition of Cu and Ag does not stabilize the Gd-3(Fe,T)(29) phase. (C) 2003 Published by Elsevier B.V.

引用

页码：91 / 98

页数：8

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