First-principles calculations of mechanical and thermodynamic properties of tetragonal Be₁₂Ti

Abstract

Ti are dealt with in detail under pressure from 0 GPa to 100 GPa. The pressure and temperature dependencies of the relative volume, the bulk modulus, the elastic constants, the heat capacity and the thermal expansion coefficient, as well as the entropy are obtained and discussed using the quasi-harmonic approximation in the ranges of temperature 0-1600 K and pressure 0-100 GPa.

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DOI

10.1039/c8ra08711c

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