| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Deformation and Transitions at Grain Boundaries VII
|
| Presentation Title |
Atomistic Simulations of Grain Boundary-dislocation Interactions in Mg and Mg Alloys |
| Author(s) |
Liang Qi, Chaoming Yang, Mingfei Zhang, Yong-Jie Hu |
| On-Site Speaker (Planned) |
Liang Qi |
| Abstract Scope |
It is difficult to discover the minimum energy structures of grain boundaries (GBs) at the atomistic scale because of many degrees of freedoms (DOFs). Such problems often occur for GBs of metals/alloys with HCP lattice, which has two atoms in one primitive cell. To solve these problems, we have developed an efficient genetic algorithm for predicting the minimum energy structures of metallic grain boundaries. This algorithm can automatically consider the addition/removing of atoms in/near GBs and the translational shift of grains to thoroughly search the microscopic and atomistic scale DOFs. We have applied this algorithm to efficiently construct different stable GBs for Mg and Mg binary alloys, such as faceted GBs and GBs with ordered solute segregations. Based on these GB structures, the dislocation-grain boundary interactions in both pure Mg and Mg alloy systems are studied to investigate the alloying effects on dislocation emission and transmission through GBs. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |