Abstract:
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.