Study of the lattice dynamics of B2 RuAl by the first principles methods

Onuchina M.R., Artamonov A.A., Evdokimov V.B.
UDC
66.017
DOI
10.18577/2307-6046-2018-0-1-12-12
Article PDF (Russian) (893.94 KB)
How to cite
Onuchina M.R., Artamonov A.A., Evdokimov V.B. Study of the lattice dynamics of B2 RuAl by the first principles methods // Proceedings of VIAM. 2018. No. 1. DOI: 10.18577/2307-6046-2018-0-1-12-12. URL: https://test.viam.ru/en/journal/2018/1/12
Abstract

The first-principle methods were used, the phonon spectrum and the density of the phonon states of B2 RuAl are studied. We used the phonon spectrum of RuAl for calculation: the Grüneisen constant, the volume coefficient of thermal expansion, the Debye temperature, the temperature dependence of the heat capacity, the melting temperature is estimated for RuAl. The bulk modulus of elasticity, the equilibrium values of lattice parameters for RuAl are calculated. It is shown that the calculated data agree well with the experimental data. The calculated parameters are compared with those for the NiAl superalloy.

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