About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
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Symposium
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Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
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Presentation Title |
To Mix or Not to Mix? Synthesizability Entropy-descriptors and the Controversial Role of Vibrations in the Stability of High-entropy Ceramics |
Author(s) |
Stefano Curtarolo |
On-Site Speaker (Planned) |
Stefano Curtarolo |
Abstract Scope |
Disordered multicomponent systems - occupying the mostly uncharted centers of phase diagrams - have been studied for the last two decades for their potential revolutionary properties. Very resilient compositions can be stabilized by maximizing entropy of (near) equimolar mixtures. The search for new systems is mostly performed with trial-and-error techniques, as effective computational discovery is challenged by the immense number of configurations. Synthesizability is typically assessed using ideal entropy along with the formation enthalpies from DFT, with simplified descriptors or machine learning methods. With respect to vibrations, even if they may be significant on phase stability, their contributions are drastically approximated to reduce the high computational cost, or avoided with the hope of them being negligible. In this presentation I will address many of the problems in the discovery of disordered systems, offer some effective solutions, and discuss the avenues opened by the latter. |
Proceedings Inclusion? |
Planned: |
Keywords |
High-Entropy Alloys, High-Temperature Materials, Computational Materials Science & Engineering |