Thermodynamic properties of V, Cr, Mo, and Fe metals and their binary alloys

Abstract

The interactions between distinctive alloying elements have been scrutinized through atomistic investigationfor essential material selection. The tight-binding model was applied to compute the thermodynamic properties of V,Cr, Mo, and Fe metals and their binary alloys. The calculated results agree with the accessible experiment in somecases, while some are closer in agreement with the experiment. The minimum formation enthalpies observed are –17.80,–15.20, –13.10, –11.50, and –0.90 eV for Cr–Mo, Cr–V, Fe–V, V–Fe, and Mo–Cr, respectively. The Cr–Mo alloy is themost stable of all the selected alloys with the least formation enthalpy. For the alloy structure, bcc phases were observedfor V0.50Cr0.50, V 0.01Mo0.99 , V0.50Fe0.50, and Cr0.01Mo0.99 alloys with values of VEC of