The comparative results of the thermodynamic and first-principle modeling of disordered solutions of the Fe–V system

Experimental studies have shown that the precipitation of vanadium carbide significantly increases the hardness of steels. However, little is known about the process itself. The article presents the calculations of a number of energy parameters within the framework of density functional theory. This allows us to understand the formation of vanadium carbides and to describe the energy of their boundary with the ferrite phase.