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

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

Materials Science 2026-07-14 v1

Authors: Prajna Jalagam , Zhigang Wu , John Lawson , Axel van de Walle

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.

Keywords

first-principles calculations CALPHAD magnetic contribution phase stability Co-Ni alloy free energy

Cite

@article{arxiv.2607.12388,
  title  = {Magnetic Contributions to Phase Stability in the Co-Ni Binary: A First-Principles CALPHAD Study},
  author = {Prajna Jalagam and Zhigang Wu and John Lawson and Axel van de Walle},
  journal= {arXiv preprint arXiv:2607.12388},
  year   = {2026}
}

Comments

16 pages, 12 figures