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

页码：72 / 80

页数：9

共 50 条

[31] Effect of Nb on the bonding characteristics of TiAl intermetallic compounds: A first-principle study
Wu Hong Li
Zhang Wei
Gong Sheng-Kai
ACTA CHIMICA SINICA, 2008, 66 (14) : 1669 - 1675
[32] A first-principles study of site occupancy and interfacial energetics of an H-doped TiAl-Ti3 Al alloy
WEI Ye 1
2 Deparment of Physics
Science China(Physics,Mechanics & Astronomy), 2012, Mechanics & Astronomy)2012 (02) : 228 - 234
[33] A first-principles study of site occupancy and interfacial energetics of an H-doped TiAl-Ti3Al alloy
Ye Wei
Ying Zhang
GuangHong Lu
HuiBin Xu
Science China Physics, Mechanics and Astronomy, 2012, 55 : 228 - 234
[34] A first-principles study of site occupancy and interfacial energetics of an H-doped TiAl-Ti3Al alloy
Wei Ye
Zhang Ying
Lu GuangHong
Xu HuiBin
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 2012, 55 (02) : 228 - 234
[35] First-principles study of piezoelectricity in tetragonal PbTiO3
Saghi-Szabo, G
Cohen, RE
Krakauer, H
FERROELECTRICS, 1998, 206 (1-4) : 1 - 10
[36] First-principles study on tetragonal BaTiO3 ferroelectric
Xue, WD
Chen, ZY
Yang, C
Li, YR
ACTA PHYSICA SINICA, 2005, 54 (02) : 857 - 862
[37] Effect of Nb on electronic structure of NiTi intermetallic compound: A first-principles study
Wu Hong-Li
Zhao Xin-Qing
Gong Sheng-Kai
ACTA PHYSICA SINICA, 2010, 59 (01) : 515 - 520
[38] First-principles study on tetragonal ferroelectric structure of PbFe0.5Nb0.5O3
Wang, Yuan-Xu
Zhong, Wei-Lie
Wang, Chun-Lei
Zhang, Pei-Lin
Wuli Xuebao/Acta Physica Sinica, 2002, 51 (01):
[39] Thermodynamic stability of Al11RE3 intermetallic compounds from first-principles calculations
Lv, Shuhui
Li, Yanwei
Meng, Fanzhi
Duan, Qian
Yang, Qiang
Liu, Xiaojuan
Meng, Jian
COMPUTATIONAL MATERIALS SCIENCE, 2017, 131 : 28 - 34
[40] Effect of Ce in Al-Ti-B-Ce Refiner on TiAl3/α-Al Heterogeneous Nucleation Interface by First-Principles Study
Song Lili
Fu Gaosheng
Li Longze
Chen Hongling
Wang huosheng
Journal of Materials Engineering and Performance, 2023, 32 : 8585 - 8592

← 1 2 3 4 5 →