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Batch-wise Improvement in Reduced Materials Design Space using a Holistic Optimization Technique

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Accelerating Materials Discovery of HEA’s through Constraint Based High Throughput Design, Synthesis and Batch Bayesian Optimization Framework

Mrinalini Mulukutla1; Raymundo Arroyave1; Danial Khatamsaz1; James Paramore1; Brady Butler1; Trevor Hastings1; Daniel Lewis1; Daniel Salas1; Nicole Person1; Wenle Xu1; Douglas Allaire1; George Pharr1; Ibrahim Karaman1; 1Texas A&M University

2024

Abstract:
High entropy alloys have been of great interest to materials research community for the development of advanced materials with exceptional properties. Efficient and accelerated exploration of these vast compositional spaces has been an ongoing challenge with conventional high throughput experimentation/computational methods. We address this challenge by implementation of framework that employs a composition agnostic, multi-objective, multi-constraint co-design for performance, and manufacturability. Using 6 element phase space (Co, Cr, Fe, Ni, V and Al), we defined the space through intelligent constraint-based filtering, produced candidate alloys by vacuum arc melting followed by characterization for objectives relevant to structural materials for extreme conditions. They are iterated in a closed loop by Batch Bayesian Optimization to identify pareto set for the subsequent iterations. Optimal exploration involving five successful iterations showcases the superiority of framework’s powerful machine learning algorithms suggesting scope for higher fidelity systems in future works.



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