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Electronic Structure and Mechanical Properties of Ti5Si3

  • ELECTRONIC PROPERTIES OF SOLID
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Abstract

The atomic and electronic structures, the elastic moduli, the vibrational frequencies, and the thermodynamic characteristics of the Ti5Si3 titanium silicide are calculated by the projector augmented wave method within the density functional theory. The Fermi surface is calculated and the electron velocity on all its four sheets is estimated. An analysis of the spatial dependence of linear compressibility, Young’s modulus, and shear modulus demonstrates their weak anisotropy, and the anisotropy of Poisson’s ratio is more pronounced. The phonon spectrum of the titanium silicide is calculated and its thermodynamic characteristics are estimated. On the whole, the calculation results are in good agreement with the experimental results.

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Funding

This work was supported by the Russian Science Foundation, project no. 22-23-00078. The numerical calculations were carried out on the SKIF Cyberia supercomputer at Tomsk State University.

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Authors and Affiliations

  1. Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, 634055, Tomsk, Russia

    L. S. Chumakova, A. V. Bakulin & S. E. Kulkova

  2. National Research Tomsk State University, 634050, Tomsk, Russia

    S. E. Kulkova

Authors
  1. L. S. Chumakova
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  2. A. V. Bakulin
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  3. S. E. Kulkova
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Corresponding author

Correspondence to A. V. Bakulin.

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The authors declare that they have no conflicts of interest.

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Translated by K. Shakhlevich

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Chumakova, L.S., Bakulin, A.V. & Kulkova, S.E. Electronic Structure and Mechanical Properties of Ti5Si3. J. Exp. Theor. Phys. 134, 743–753 (2022). https://doi.org/10.1134/S1063776122060061

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  • DOI: https://doi.org/10.1134/S1063776122060061

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