| About this Abstract |
| 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 |