A simple analytical EAM model for some bcc metals (Retracted article. See vol. 16, pg. 4547, 2011)


Dursun I. H. , GÜVENÇ Z. B. , Kasap E.

COMMUNICATIONS IN NONLINEAR SCIENCE AND NUMERICAL SIMULATION, cilt.15, sa.5, ss.1259-1266, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Konu: 5
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.cnsns.2009.05.034
  • Dergi Adı: COMMUNICATIONS IN NONLINEAR SCIENCE AND NUMERICAL SIMULATION
  • Sayfa Sayıları: ss.1259-1266

Özet

An analytical embedded atom method which can treat bcc transition metal iron has been developed. In this model, a new potential was presented and a modified term has been introduced to fit the negative Cauchy pressure P-C = (C-12 - C-44)/2 for Fe element. The new model was applied to calculate thermodynamic properties of binary alloys of the bcc transition metals: Fe, V and Cr. The calculated dilute-solution enthalpies and formation enthalpies of random alloys are in good agreement with the results of first principles calculations and that of the thermodynamic calculations. (C) 2009 Elsevier B.V. All rights reserved.