The effect of vanadium on the magnetic and mechanical properties of B2 FeCo alloy: a DFT approach

FeCo alloys play an important role in soft magnetic materials with a wide range of technological applications due to their high saturation magnetization and Curie temperature. However, these alloys have low ductility at room temperature. The ductility can be improved by the ternary addition of elements such as V. A density functional theory supercell approach was used to generate B2 Fe50Co50-xVx (0 ≤ x ≤ 50) structures and the properties were evaluated at different atomic percentage compositions to determine the ductility at room temperature. The structures were fully optimized to obtain better equilibrium ground-state properties such as lattice parameters and thermodynamic properties for both binary and ternary systems. The stability of Fe50Co50- xVx was evaluated from the heats of formation, elastic properties, and phonon dispersion curves. Furthermore, magnetic strength was evaluated from magnetic moments. It was found that all structures are thermodynamically stable due to the negative heats of formation. The calculated Pugh’s ratio and Poisson’s ratio confirm that alloying with V effectively improved the ductility. It was also found that Fe50Co50-xVx showed a positive shear modulus for the entire concentration range investigated, in agreement with phonon dispersion curves. The ternary addition of V to the FeCo system resulted in reduced magnetic strength due to a decrease in magnetic moments. These findings reveal that B2 FeCo-V alloys can be used as components and actuators for the automotive industry.