U-Al system: Ab-initio and many body potential approaches

被引：12
|
作者：
Alonso, P. R. [1 ,2 ]
Fernandez, J. R. [1 ,2 ,3 ]
Gargano, P. H. [1 ,2 ]
Rubiolo, G. H. [1 ,2 ,3 ]
机构：
[1] CNEA, Dept Mat, GIDAT CAC, Buenos Aires, DF, Argentina
[2] Univ Nacl San Martin, CNEA, Inst Sabato, Buenos Aires, DF, Argentina
[3] Consejo Nacl Invest Cient & Tecn, RA-1033 Buenos Aires, DF, Argentina
来源：
PHYSICA B-CONDENSED MATTER | 2009年 / 404卷 / 18期
关键词：
First principles; Uranium alloy; Ground state; Intermetallics; Many body interaction potential; Molecular dynamics;
D O I：
10.1016/j.physb.2009.06.097
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The U-Al binary system exhibits the formation of three intermetallic compounds: cubic Laves phase C15 UAl2, cubic L1(2) UAl3, and orthorhombic D1(b) UA1(4). However, some uncertainties are found in the literature concerning UAl4 structure and composition. A computational first principles based approach is a useful tool to shed some light on this problem. To the author's knowledge there are no such contributions. UAl4 stabilization with composition and uranium constitutional vacancies is specially discussed. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：2851 / 2853
页数：3
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