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

Author

Listed:
  • 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)

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

Suggested Citation

  • Yong Cao & Penghui Luo & Yang Xu & Shenggang Zhou, 2021. "Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn)," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(12), pages 1-14, December.
    • Handle: RePEc:spr:eurphb:v:94:y:2021:i:12:d:10.1140_epjb_s10051-021-00240-6
    DOI: 10.1140/epjb/s10051-021-00240-6
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