Ab initio study of AlxMoNbTiV high-entropy alloys

被引：53

作者：

Cao, Peiyu ^{[1
]}

Ni, Xiaodong ^{[1
]}

Tian, Fuyang ^{[1
,2
]}

Varga, Lajos K. ^{[3
]}

Vitos, Levente ^{[2
,3
,4
]}

机构：

[1] Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China

[2] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[3] Inst Solid State Phys & Opt, Wigner Res Ctr Phys, H-1525 Budapest, Hungary

[4] Uppsala Univ, Dept Phys & Astron, Div Mat Theory, SE-75120 Uppsala, Sweden

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2015年 / 27卷 / 07期

基金：

中国国家自然科学基金; 匈牙利科学研究基金会; 瑞典研究理事会;

关键词：

high-entropy alloys; ab initio; equilibrium bulk properties; elastic anisotropy; POISSONS RATIO; SOLID-SOLUTION; MICROSTRUCTURE; ALXFECONICUCR; PROPERTY; DESIGN; PHASE;

D O I：

10.1088/0953-8984/27/7/075401

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The AlxMoNbTiV (x = 0-1.5) high-entropy alloys (HEAs) adopt a single solid-solution phase, having the body centered cubic (bcc) crystal structure. Here we employ the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation to investigate the equilibrium volume, elastic constants, and polycrystalline elastic moduli of AlxMoNbTiV HEAs. A comparison between the ab initio and experimental equilibrium volumes demonstrates the validity and accuracy of the present approach. Our results indicate that Al addition decreases the thermodynamic stability of the bcc structure with respect to face-centered cubic and hexagonal close packed lattices. For the elastically isotropic Al0.4MoNbTiV HEAs, the valence electron concentration (VEC) is about 4.82, which is slightly different from VEC similar to 4.72 obtained for the isotropic Gum metals and refractory-HEAs.

引用

页数：6

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