Accelerating computational modeling and design of high-entropy alloys
arXiv:2010.12107 · doi:10.1038/s43588-020-00006-7
Abstract
With huge design spaces for unique chemical and mechanical properties, we remove a roadblock to computational design of {high-entropy alloys} using a metaheuristic hybrid Cuckoo Search (CS) for "on-the-fly" construction of Super-Cell Random APproximates (SCRAPs) having targeted atomic site and pair probabilities on arbitrary crystal lattices. Our hybrid-CS schema overcomes large, discrete combinatorial optimization by ultrafast global solutions that scale linearly in system size and strongly in parallel, e.g. a 4-element, 128-atom model [a space] is found in seconds -- a reduction of 13,000+ over current strategies. With model-generation eliminated as a bottleneck, computational alloy design can be performed that is currently impossible or impractical. We showcase the method for real alloys with varying short-range order. Being problem-agnostic, our hybrid-CS schema offers numerous applications in diverse fields.
10 pages, 6 figures, submitted to Nature Computational Science
References in corpus (6)
- Verification of Short-Range Order and Its Impact on the Properties of the CrCoNi Medium Entropy Alloy
- Design of high-strength refractory complex solid-solution alloys
- Ta-Nb-Mo-W refractory high-entropy alloys: anomalous ordering behavior and its intriguing electronic origin
- Computational Optimization, Modelling and Simulation: Recent Trends and Challenges
- Vacancy-mediated complex phase selection in high entropy alloys
- Structural Properties and Relative Stability of (Meta)Stable Ordered, Partially-ordered and Disordered Al-Li Alloy Phases
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