Eur. Phys. J. B (2021) 94: 246
https://doi.org/10.1140/epjb/s10051-021-00240-6

Regular Article - Solid State and Materials

Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn)

Faculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093, Kunming, Yunnan, People’s Republic of China

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Received: 27 July 2021
Accepted: 5 November 2021
Published online: 21 December 2021

Abstract

In this work, The mechanical properties, band structure, density of states and thermodynamic properties (at a temperature of 0–1200 K and a pressure of 0–40 GPa) of the Ti–X (X = Fe, Co, Zn) alloy are calculated by first-principles calculations based on density functional theory (DFT). The results show that the Ti–X (X = Fe, Co, Zn) alloy has mechanical stability and plasticity, and elasticity is anisotropic. By analyzing elastic anisotropy index (${\mathit{A}}^{\mathbf{U}},{\mathit{A}}_{\mathbf{shera}},{\mathit{A}}_{\mathbf{comp}},{\mathit{A}}_{\mathbf{1}},{\mathit{A}}_{\mathbf{2}},{\mathit{A}}_{\mathbf{3}}$), 3D surface constructions and sound velocities, which shows that the elasticity and sound velocities of Ti–X (X = Fe, Co, Zn) alloy is anisotropic.