About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Chemistry and Physics of Interfaces
|
Presentation Title |
Systematic Generation of a Grain Boundary Database Using High-throughput Simulations and Grand Canonical Optimization |
Author(s) |
Enze Chen, Mark Asta, Timofey Frolov |
On-Site Speaker (Planned) |
Timofey Frolov |
Abstract Scope |
The structure and properties of grain boundaries (GBs) modulate several important materials properties. The recent discovery of GB phases in multiple crystal systems further motivates the need to obtain a comprehensive understanding of these interfacial states. Computational advances have enabled high-throughput simulations of GB structures to be performed, but existing studies are often constrained to a few prototypical GBs in a single system. Herein, we build upon existing work to design a flexible, highly parallelized algorithm for performing grand canonical optimization of GB structures in a range of systems. We successfully reproduce literature results that were obtained using more complex algorithms and discover new ground states for several systems. We share the results in a regularly updated database on the Materials Project (MPContribs) so the community may easily access the structures for studying related interfacial phenomena and constructing materials informatics workflows. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Thin Films and Interfaces, Other |