Magnetic Contributions to Phase Stability in the Co-Ni Binary: A First-Principles CALPHAD Study

Abstract

We propose a simple method to employ ab-initio calculations to determine magnetic contributions to free energy of alloys. Validation on the Co-Ni binary demonstrates that this ab initio approach reproduces experimental FCC-HCP phase equilibria while providing physically transparent, structure-dependent magnetic parameters suitable for multicomponent extrapolation. Our results demonstrate that physically grounded magnetic parametrization, derived directly from electronic structure calculations, enables predictive phase diagram modeling for magnetic alloy systems.