Elastic and thermodynamic properties of the Ti2AlNb orthorhombic phase from first-principles calculations

被引：19

作者：

Hu, Kangming ^{[1
]}

Huang, Jinchang ^{[1
]}

Wei, Zhenyi ^{[1
]}

Peng, Qiong ^{[1
]}

Xie, Zheyu ^{[1
]}

Sa, Baisheng ^{[1
]}

Wu, Bo ^{[1
]}

机构：

[1] Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Univ Pk, Fuzhou 350100, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2017年 / 254卷 / 06期

基金：

中国国家自然科学基金; 高等学校博士学科点专项科研基金;

关键词：

elastic properties; first-principles calculations; orthorhombic phase; quasi-harmonic approximation; Ti2AlNb; thermodynamic properties; TOTAL-ENERGY CALCULATIONS; O-PHASE; TEMPERATURE-DEPENDENCE; ELECTRONIC-STRUCTURE; NB; ALLOYS; AL; STABILITY;

D O I：

10.1002/pssb.201600634

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ti2AlNb-based alloy with a dominated orthorhombic phase is one of the most promising high-temperature structural materials. In this work, the equilibrium volume, elastic, and thermodynamic properties of the ordered O phase with stoichiometric Ti2AlNb were predicted under different temperatures using first-principles calculations based on density functional theory combined with quasi-harmonic approximation (QHA). With the increase of temperature from 0 to 1300 K, the elastic properties decrease moderately and the bonding strength weakens slightly. The intrinsic properties of the Ti2AlNb O phase are ductile at all temperature considered. In order to explore the evolution mechanism of the temperature-dependent elastic properties further, the density of state (DOS) has been analyzed. The stoichiometric Ti2AlNb O phase shows good high-temperature mechanical and thermal stability, which is a kind of potential high-temperature alloy applied in aeronautics industries. (C) 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页数：9

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