About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Accelerated Discovery and Qualification of Nuclear Materials for Energy Applications
|
Presentation Title |
Defect Cluster Mobilities and Preferred Configurations in α-zirconium: A Comparison of Two Interatomic Potentials |
Author(s) |
Jose F. March-Rico, Brian D. Wirth |
On-Site Speaker (Planned) |
Jose F. March-Rico |
Abstract Scope |
The accuracy of molecular dynamics (MD) data and observations directly depends on the accuracy of the selected interatomic potential. Here we compare the performance of two interatomic potentials for hcp α-Zr: the M07 (2007) and BMD19 (2020) potentials.
The M07 potential inaccurately predicts stable void formation as the preferred vacancy cluster configuration while the BMD19 potential accurately predicts the double-layered vacancy a-loop. Other key predictions of the BMD19 potential consistent with reported experimental or ab initio observations include: 1) a range of habit planes between type I and type II prism planes for a-loops, 2) the stable formation of a basal pyramidal vacancy cluster, 3) the faulting structure of basal c-loops, and 4) the thermodynamic preference for prismatic vacancy a-loops at large loop sizes.
Due to the excellent agreement of the BMD19 potential predictions for defect cluster characteristics, its use is strongly recommended over the M07 interatomic potential. |
Proceedings Inclusion? |
Planned: |
Keywords |
Nuclear Materials, Modeling and Simulation, Other |