| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Deformation and Transitions at Grain Boundaries VII
|
| Presentation Title |
Database and Predictive Model of Grain Boundary Properties of Elemental Metals |
| Author(s) |
Hui Zheng, Xiang-Guo Li, Richard Tran, Chi Chen, Matthew Horton, Donny Winston, Kristin Aslaug Persson, Shyue Ping Ong |
| On-Site Speaker (Planned) |
Hui Zheng |
| Abstract Scope |
The structure and energy of grain boundaries (GBs) are essential to explore the GB character distribution (GBCD) which strongly affects a polycrystalline material’s mechanical properties such as hardness, brittleness and fracture mechanism. In this work, we present the largest Grain Boundary Database (GBDB) using DFT calculations. The database currently encompasses 338 GBs of 59 elemental metals. We covered 10 types of common twist and symmetric tilt GBs for body-centered cubic and face-centered cubic systems, and the ∑7(0001) twist GB for hexagonal close-packed systems. A scaled-structural template approach used in our high-throughput GB calculation substantially reduces the computational cost for GBs with more distortions. We rigorously validated the DFT grain boundary energies and work of separation against previous experimental and computational data. We also developed a predictive model for GB energy from the cohesive energy and shear modulus. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |