A simple analytical EAM model for some bcc metals

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 th...

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Bibliographic Details
Published in:Communications in nonlinear science & numerical simulation 2010-05, Vol.15 (5), p.1259-1266
Main Authors: Dursun, Ibrahim H, Guevenc, Ziya B, Kasap, E
Format: Article
Language:English
Online Access:Get full text
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Summary: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.
ISSN:1007-5704
DOI:10.1016/j.cnsns.2009.05.034