A comparative first-principles study of tetragonal TiAl and Ti4Nb3Al9 intermetallic compounds

被引：17
|
作者：
Wen, Yufeng [1 ,2 ]
Zeng, Xianshi [3 ]
Hu, Zuofu [1 ]
Peng, Rufang [3 ]
Sun, Jian [2 ]
Song, Lin [4 ]
机构：
[1] Jinggangshan Univ, Sch Math Sci & Phys, Jian 343009, Jiangxi, Peoples R China
[2] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China
[3] China Acad Engn Phys, Res Ctr Laser Fus, Mianyang 621900, Peoples R China
[4] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China
来源：
INTERMETALLICS | 2018年 / 101卷
关键词：
Titanium aluminides; Phase stability; Elastic properties; Elastic anisotropy; First-principles calculations; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELASTIC-ANISOTROPY; SINGLE-CRYSTAL; MECHANICAL-PROPERTIES; THERMAL-CONDUCTIVITY; ELECTRONIC-STRUCTURE; TRANSITION-METALS; GAMMA(1) PHASE; BASIS-SET;
D O I：
10.1016/j.intermet.2018.07.012
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：
A comparative study on the phase stability and elastic properties of tetragonal TiAl and Ti4Nb3Al9 was performed by first-principles calculations based on density functional theory. The results showed that the stability of Ti4Nb3Al9 phase is lower than that of TiAl. The polycrystal Ti4Nb3Al9 has the better ductility and the lower hardness, sound velocities and Debye temperature than TiAl. Meanwhile, Ti4Nb3Al9 has more significant anisotropy of elasticity than TiAl. The above results can provide a valuable reference for designing the novel gamma-TiAl-based alloys with gamma(1) -Ti4Nb3Al9 phase.
引用
收藏
页码：72 / 80
页数：9
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