Embedded Atom Method-Based Geometry Optimization Aspects of Body-Centered Cubic Metals

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2013 Chinese Physical Society and IOP Publishing Ltd
, , Citation Güler M. and Güler E. 2013 Chinese Phys. Lett. 30 056201 DOI 10.1088/0256-307X/30/5/056201

0256-307X/30/5/056201

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.

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