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

Guler M., Guler E.

Chinese Physics Letters, vol.30, no.5, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 30 Issue: 5
  • Publication Date: 2013
  • Doi Number: 10.1088/0256-307x/30/5/056201
  • Journal Name: Chinese Physics Letters
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Ankara Haci Bayram Veli University Affiliated: No

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.