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
Received:
27
July
2021
Accepted:
5
November
2021
Published online:
21
December
2021
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 (
), 3D surface constructions and sound velocities, which shows that the elasticity and sound velocities of Ti–X (X = Fe, Co, Zn) alloy is anisotropic.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
