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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Simulations/Experiments Integration for Next Generation Hypersonic Materials
Presentation Title High-throughput CALPHAD Exploration of Multi-principal Element Alloy (MPEA) Space for Targeted Properties and Structure
Author(s) Adam M. Krajewski, Brandon Bocklund, Aurelien Perron
On-Site Speaker (Planned) Adam M. Krajewski
Abstract Scope Exploration of the MPEA or HEA design space is a challenging task, partly due to the combinatorial intensity in composition. For non-equiatomic alloys with more than a few components, methods investigating a grid of compositions fail sooner or later depending on how fine the grid is. We present a method of efficient searching for novel alloys that combines (1) highly optimized Black-Box Optimization (BBO) multi-stage investigation of individual alloy systems using CALPHAD modeling and surrogate models for targeting properties with (2) on-the-fly decisions on systems to investigate and resources to allocate to each. The developed toolset runs parallel across systems, allowing rapid calculations on high-performance computers (HPCs), and is agnostic of the surrogate models, thus can be quickly re-used to target any properties. Here, we demonstrate targeting high yield strength at elevated temperatures in 10-component refractory systems. Prepared by LLNL under Contract DE-AC52-07NA27344.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, High-Entropy Alloys, Modeling and Simulation


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