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 0.01 M o0.99 , V0.50F e0.50, and Cr0.01M o0.99 alloys with values of VEC of <6.87. Furthermore, fcc and bcc coexist for Cr0.50F e0.50 and M o0.50F e0.50 alloys, which have VEC values between 6.87 and 8.