Systematic analysis of the structural, elastic, and electronic properties of Ti-Cu-Me (Me=Al, Ga and In) ternary intermetallics

被引：3
|
作者：
Dang, Zhenling [1 ]
Li, Yitai [1 ]
Wang, Yong [1 ]
Zhan, Yongzhong [1 ]
机构：
[1] Guangxi Univ, Coll Mat Sci & Engn, Nanning 530004, Guangxi, Peoples R China
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2014年 / 75卷 / 03期
基金：
中国国家自然科学基金;
关键词：
intermetallic compounds; ab initio calculations; high pressure; crystal structure; mechanical properties; PHASE-EQUILIBRIA; TITANIUM; WETTABILITY; CRYSTAL; HF; NI; BEHAVIOR; CONTACT; ALLOYS; COPPER;
D O I：
10.1016/j.jpcs.2013.10.008
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The structural, elastic, and electronic properties of eight intermetallics in Ti-Cu-Me (Me=Al, Ga and In) systems were investigated with the first-principles method. The calculations were performed within the generalized gradient approximation (GGA) with the density functional theory (DFT) using the supercell (SC) method. Calculation results show that the SC approximation is accurate at zero pressure. These intermetallics are classified as stable and metastable in our investigation. The stable phases are those presented in the equilibrium phase diagram at room temperature. The metastable phases are those that usually appear in the equilibrium phase diagram at higher temperatures. The values of calculations show that the TiCuAl, Ti2CuAl5, and TiCu2In compounds are brittle, and the Ti0.5CuAl0.5, TiCu2Al, TiCuGa, Ti2CuGa5, and Ti0.5CuIn0.5 compounds are ductile at zero pressure. (C) 2013 Elsevier Ltd. All rights reserved.
引用
收藏
页码：453 / 460
页数：8
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