Embedded atom method-based geometry optimization aspects of body-centered cubic metals

Abstract

We present embedded atom method-based geometry optimization calculations for Fe, Cr, Mo, Nb, Ta, V and W body-centered cubic metals with Finnis - Sinclair potentials. After the optimization, we determine their typical elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratios, elastic wave velocities and cohesive energies. Additionally, we perform a benchmark between the experiments and the available density functional theory results. In general, our results show a good consistency with previous findings on the elastic and cohesive energy properties of the considered metals. © 2013 Chinese Physical Society and IOP Publishing Ltd.