Abstract
An analytical embedded atom method (EAM) model, which can treat bcc transition metal Chromium, 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=(C12-C44)/2 for element Cr. The new model was applied to calculating the thermodynamic properties of binary alloys of all bcc transition metals V, Nb, Ta, Cr, Mo, W and Fe. The calculated dilute-solution enthalpies and formation enthalpies of random alloys are in good agreement with the experimental data available, the results from the first-principles calculations, and the results of thermodynamic calculations.
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Yifang, O., Bangwei, Z., Shuzhi, L. et al. A simple analytical EAM model for bcc metals including Cr and its application. Z. Phys. B 101, 161–168 (1996). https://doi.org/10.1007/s002570050195
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DOI: https://doi.org/10.1007/s002570050195