About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
High-Throughput Atomistic Database of Grain-Boundary Properties in Metals |
| Author(s) |
Oyshee Chowdhury, Aidan Gesch, Jingyi Zhou, Chongze Hu |
| On-Site Speaker (Planned) |
Oyshee Chowdhury |
| Abstract Scope |
Grain boundaries (GBs) are crystalline interfaces that strongly influence the properties of polycrystalline materials. However, experimental, and computational datasets of GB structures and properties remain limited across different crystal structures and materials systems because of boundary-frequency sensitivity, interatomic-potential availability, or high computational cost. In this work, we develop a high-throughput atomistic database of GB structures and properties, including GB energy and free volume, for 28 elemental metals using molecular dynamics (MD) simulations with both semi-empirical and machine-learning interatomic potentials (MLIPs). The dataset contains 3519 face-centered cubic (FCC), 3910 body-centered cubic (BCC), and 315 hexagonal close-packed (HCP) structures, including four GB types: symmetric tilt, twist, asymmetric tilt, and mixed tilt–twist GBs, generated using a coincident-site lattice (CSL) based workflow implemented through the open-access GB Project website (GBProject.org). This database provides a reusable resource for identifying GB structure-property relationships and supporting data-driven modeling of interfacial behavior in polycrystalline metals. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Other |