科研之友
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摘要
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.u
- 出版日期2013-5
