The effect of V on the magnetic and mechanical properties of B2 FeCo alloy: a DFT approach
DOI:
https://doi.org/10.17159/Abstract
FeCo alloy plays an important role in soft magnetic materials with a wide range of technological applications due to their high saturation magnetization and Curie temperature. However, this alloy displays poor ductility at room temperature. The ductility of this alloy can be improved by the ternary adding such as V. In the current paper, a density functional theory supercell approach was used to generate B2 Fe50Co50-xVx (0≤x≤50) structures and different properties were evaluated at different atomic percentage compositions to determine their 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, magnetic properties, and phonon dispersion curves. It was found that all structures are thermodynamically stable due to negative heats of formation. The calculated Pugh‘s ratio and Poisson‘s ratio confirms that alloying with V effectively improved the ductility. It was also found that Fe50Co50-xVx showed positive shear modulus, condition of stability for the entire concentration range in agreement with phonon dispersion curves. The ternary addition of V on the FeCo system resulted in enhanced magnetic properties. These findings reveal that B2 FeCo-V alloys can be used as components and actuators for the automotive industry operating at high pressures.
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