Ab initio study of manufacturing routes of the Cantor high entropy alloys: Magnetic and thermodynamic properties
Abstract
The key requirements for a technologically functional alloy are robust, cost-effective, and scalable engineering. To address this challenge, we developed a route-resolved thermodynamic approach for the Fe20Mn20Ni20-Co20Cr20 Cantor high-entropy alloy (HEA). In this work, we use first-principles electronic energies with ideal configurational and mean-field magnetic entropies to identify manufacturing pathways that preserve stability while reducing cost and materials footprint. Our results show comparable Gibbs energies across fifteen routes, ranging from pure element mixing to binary, ternary, and quaternary precursors. Chemically disordered models are constructed as quasi-random structures and evaluated using spin-polarized density functional theory plus Hubbard U (DFT + U) calculations to obtain consistent formation enthalpies. Ferrimagnetic properties manifest in binary, ternary, and quaternary alloys, as well as in equiatomic Cantor alloys at zero temperature. Consequently, moderate disorder can produce the experimentally observed near-compensation of the total magnetization. Our results for the Gibbs free energy show that the Cantor alloy can be obtained from binary and ternary Nickel-and Iron-based alloys which confirm the use of ferroalloys as an alternative manufacture route. Despite the absence of a unifying global trend that encapsulates the relationship between the total Gibbs free energy and composition, the proposed approach offers a predictive foundation that can be refined with additional composition data and in turn, facilitates the sustainable scaling of Cantor-class HEAs.
Más información
| Título según WOS: | ID WOS:001704147700001 Not found in local WOS DB |
| Título de la Revista: | COMPUTATIONAL CONDENSED MATTER |
| Volumen: | 46 |
| Editorial: | Elsevier |
| Fecha de publicación: | 2026 |
| DOI: |
10.1016/j.cocom.2026.e01256 |
| Notas: | ISI |