Embedded Atom Method-Based Geometry Optimization Aspects of Body-Centered Cubic Metals
Chin. Phys. Lett. 2013, 30 (5):
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.