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 investigation for 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 some cases, 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 the most stable of all the selected alloys with the least formation enthalpy. For the alloy structure, bcc phases were observed for V0.50Cr0.50, V 0.01Mo0.99, V0.50Fe0.50, and Cr0.01Mo0.99 alloys with values of VEC of <6.87. Furthermore, fcc and bcc coexist for Cr0.50Fe0.50 and Mo0.50Fe0.50 alloys, which have VEC values between 6.87 and 8.