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

Guler M., Guler E.

Chinese Physics Letters, cilt.30, sa.5, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 30 Sayı: 5
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1088/0256-307x/30/5/056201
  • Dergi Adı: Chinese Physics Letters
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır

Özet

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.