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

Yong Cao, Penghui Luo, Yang Xu and Shenggang Zhou ()
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Yong Cao: Kunming University of Science and Technology
Penghui Luo: Kunming University of Science and Technology
Yang Xu: Kunming University of Science and Technology
Shenggang Zhou: Kunming University of Science and Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 12, 1-14

Abstract: 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 ( $${\varvec{{A}}}^{\mathbf {U}}, {\varvec{{A}}}_{\mathbf {shera}}, {\varvec{{A}}}_{\mathbf {comp}}, {\varvec{{A}}}_{\mathbf {1}},{\varvec{{A}}}_{\mathbf {2}}, {\varvec{{A}}}_{\mathbf {3}}$$ A U , A shera , A comp , A 1 , A 2 , A 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. Graphic abstract

Date: 2021
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DOI: 10.1140/epjb/s10051-021-00240-6

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