Calculation of formation enthalpies and dilute heats of bcc–bcc binary alloys by modified ones of EAM potentials

Abstract

The formation enthalpies and the dilute heats of body-centered cubic–body-centered cubic (bcc–bcc) binary alloys are evaluated by employing the modified ones of the embedded atom method potentials for bcc metals. The modified embedded atom method (MEAM) potentials for bcc transition metals proposed by Jin et al. (Appl Phys A 120:189, 2015), Johnson’s alloy potential form, and Vegard’s law are applied to calculate the formation enthalpies in the whole composition range for 21 kinds of bcc–bcc binary alloys bearing bcc transition metals Cr, Fe, Mo, Nb, Ta, V, and W. Several formulas are suggested to calculate the dilute heats of the binary alloy solid solutions using the MEAM potentials for bcc transition metals and used in the evaluation of the dilute heats of 42 kinds of bcc–bcc binary alloy solid solutions. The present results of the formation enthalpies and the dilute heats for most bcc–bcc binary alloys are in mainly agreement with the experimental data and the calculations by the Miedema theory, as well as agree with the experimental data and the Miedema theory results better than the precedent MEAM results.