Ab initio calculations of the stability of disordered Ti-V-Cr solid solutions and their hydrides

被引：0
|
作者：
M. G. Shelyapina
V. S. Kasperovich
N. E. Skryabina
D. Fruchart
机构：
[1] St. Petersburg State University,Fock Research Institute of Physics
[2] Perm State University,Laboratoire de Cristallographie
[3] CNRS,undefined
来源：
Physics of the Solid State | 2007年 / 49卷
关键词：
64.70.Kb; 71.20.Be; 84.60.Ve;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electronic structure of Ti-V-Cr alloys is calculated using the Korringa-Kohn-Rostoker method in the coherent potential approximation. The phase stability of the alloys is investigated as a function of the stoichiometry, the composition, and the hydrogen concentration. The results obtained are in good agreement with the available experimental data and provide an adequate description of the transition from the A2 phase to the A1 phase upon saturation of the alloys with hydrogen. For hydrogen-saturated hydrides with a high chromium concentration, the calculations predict magnetic polarization at chromium atoms with a magnetic moment of up to 2μB.
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页码：399 / 402
页数：3
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