Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys

作者：Tian Fuyang^*; Varga Lajos Karoly; Chen Nanxian; Shen Jiang; Vitos Levente

来源：Journal of Alloys and Compounds, 2014, 599: 19-25.

DOI：10.1016/j.jallcom.2014.01.237

• High entropy alloys
• Density functional theory
• Coherent potential approximation
• Equilibrium volume
• Elastic isotropy

The TiZrVNb and TiZrNbMoVx (x = 0-1.5) high-entropy alloys (HEAs) are single-phase solid solutions having the body centered cubic crystallographic structure. Here we use the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation to study the equilibrium bulk properties of the above refractory HEAs. We provide a detailed investigation of the effect of alloying elements on the electronic structure and elastic parameters. Our results indicate that vanadium enhances the anisotropy of TiZrNbMoVx. As an application of the present theoretical database, we verify the often quoted correlation between the valence electron concentration (VEC) and the micro-mechanical properties in the case of multi-component alloys. Furthermore, we predict that the present HEAs become elastically isotropic for VEC similar to 4.72.

• 出版日期2014-6-25
• 单位清华大学; 北京科技大学