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

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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 (\({\varvec{{A}}}^{\mathbf {U}}, {\varvec{{A}}}_{\mathbf {shera}}, {\varvec{{A}}}_{\mathbf {comp}}, {\varvec{{A}}}_{\mathbf {1}},{\varvec{{A}}}_{\mathbf {2}}, {\varvec{{A}}}_{\mathbf {3}}\)), 3D surface constructions and sound velocities, which shows that the elasticity and sound velocities of Ti–X (X = Fe, Co, Zn) alloy is anisotropic.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: Due to the cooperative relationship with other institutions, our calculation data will be provided to them as a guide for the experiment, so we cannot provide data at this time.]

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Acknowledgements

The authors are grateful for the financial support from the National Natural Science Foundation of People’s Republic of China (NSFC51761021 and NSFC51761020).

Funding

This research was supported by the National Natural Science Foundation of People’s Republic of China (NSFC51761021) and (NSFC51761020). There are no other relationships or activities that could appear to have influenced the submitted work.

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  1. Yong Cao and Penghui Luo contributed equally to this work.

Authors and Affiliations

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

    Yong Cao, Penghui Luo, Yang Xu & Shenggang Zhou

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  2. Penghui Luo
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Cao, Y., Luo, P., Xu, Y. et al. Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn). Eur. Phys. J. B 94, 246 (2021). https://doi.org/10.1140/epjb/s10051-021-00240-6

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