| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
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| Presentation Title |
Grain Boundary "Phase" Diagrams |
| Author(s) |
Jian Luo |
| On-Site Speaker (Planned) |
Jian Luo |
| Abstract Scope |
This talk will review our studies to compute grain boundary (GB) counterparts to bulk phase diagrams. A series of earlier studies used a phenomenological thermodynamic model to construct “GB lambda diagrams” to forecast high-temperature GB disorder and an Ising-type lattice model to predict GB adsorption. Recent studies utilize hybrid Monte Carlo and molecular dynamics simulations to compute GB diagrams [PRL 2018; Scripta 2019]. Furthermore, genetic algorithm-guided deep learning was combined with atomistic simulations to predict GB properties as functions of five macroscopic degrees of freedom plus temperature and composition in a 7D space [Materials Today 2020]. Current studies include (a) derivation of a systematics of GB diagrams in binary regular solutions with universal characters, (b) extending the computation of GB diagrams from thermodynamic to mechanical properties, and (c) predicting the GB properties as functions of four independent compositional degrees of freedoms and temperature in a 5D space for high-entropy alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Phase Transformations, Characterization |