Mechanical and lattice dynamical properties of the Re2C compound

In this work, density functional theory calculations on the structural, mechanical, and lattice dynamical properties of Re2C within ReB2-type structure are reported. The generalized gradient approximation has been used for modeling exchange-correlation effects. We have predicted the lattice constants, bulk modulus, bond distances, elastic constants, shear modulus, Young's modulus, Poisson's ratio, hardness, Debye temperature, and sound velocities of this compound. Furthermore, the band structure, phonon dispersion curves and corresponding density of states are computed. The obtained results are in good agreement with the available experimental and other theoretical data. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)