| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Innovations in High Entropy Alloys and Bulk Metallic Glasses: An SMD & FMD Symposium in Honor of Peter K. Liaw
|
| Presentation Title |
Nature of Metallic Bonding in Bulk Metallic Glasses and High Entropy Alloys |
| Author(s) |
Wai-Yim Ching |
| On-Site Speaker (Planned) |
Wai-Yim Ching |
| Abstract Scope |
I discuss the nature of metallic bonding in bulk metallic glasses and high entropy alloys. I advocate the use of total bond order density (TBOD) as a fundamental metric to assess the atomic scale structure and internal cohesion of these two complex systems. The approach used is to first construct large structure models of sufficient size and fully optimize the structure with no constraints. This is followed by detailed DFT calculation of the electronic structure and interatomic bonding between every pairs of atoms in the model. The TBOD is obtained by summing up all bond order values of atoms in the model and normalized by its volume. Results are presented for: (1) Vitreloy Zr41.2Ti13.8Cu12.5Ni10Be22.5 and (2) Ceramic composite model between HEA TiNbTaZrMo and Carbon with 50-50 mixing. The results show the danger of using pure geometric parameters such as “bond length” in describing metallic bonding in these materials. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |