Elasticity and thermodynamic properties of RuB2 under pressure

Abstract: First-principles calculations of the crystal structure and the elastic properties of RuB2 have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The elastic constants cij , the aggregate elastic moduli (B, G, E), Poisson''s ratio, and the elastic anisotropy with pressure have been investigated. Through the quasi-harmonic Debye model considering the phonon effects, the isothermal bulk modulus, the thermal expansions, Grüneisen parameters, and Debye temperatures depending on the temperature and pressure are obtained in the whole pressure range from 0 to 60GPa and temperature range from 0 to 1100K as well as compared to available data. [Copyright &y& Elsevier]