ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Design of refractory compositionally complex alloys with optimal mechanical properties

A. Ferrari, Y. Lysogorskiy, R. Drautz.

Physical Review Materials, 5, 063606, (2021)

We use an analytical model to propose candidate compositionally complex alloys of the Mo-Nb-Ta-W family with optimal yield stress. We then introduce a computationally tractable method based on first-principles calculations to model phase equilibria in complex alloys at arbitrary concentrations. We utilize this method to predict the phase diagram at the optimized compositions and observe a tendency towards ordering for some of the proposed alloys. By combining yield stress data and thermodynamic equilibria, we suggest two alloy compositions with optimal mechanical properties and a strong solid solution forming ability for further experimental validation.

Cite as: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.063606
DOI: 10.1103/PhysRevMaterials.5.063606
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