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arXiv · 2607.12388

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

Prajna Jalagam·Zhigang Wu·John Lawson·Axel van de Walle
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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.

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Prajna Jalagam, Zhigang Wu, John Lawson, Axel van de Walle. 2026-07-14. Magnetic Contributions to Phase Stability in the Co-Ni Binary: A First-Principles CALPHAD Study. https://arxiv.org/abs/2607.12388

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