About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Robustness, Sensitivity and Expressivity of Simple Many-body Potentials: Application to α-Zr |
Author(s) |
Alessandra Del Masto, Céline Varvenne, Jean Baccou, Guy Tréglia, Fabienne Ribeiro |
On-Site Speaker (Planned) |
Céline Varvenne |
Abstract Scope |
Interatomic potentials enable simulation of phenomena at length and time scales that outrun the capacity of most accurate ab initio approaches. Classical many-body potentials are based on physically-inspired functional forms – ensuring a reasonable transferability – and have a limited number of parameters. Their identification for a given system is crucial, but challenging. In this work, we apply model screening and sensitivity analysis techniques to get insights on the capabilities of two such potentials, focusing on irradiation defect properties of α-zirconium. The screening of the potential allows us to identify the possible artifacts related to strong gradient zones of the potential. After correction, the most influential parameters on the computed properties are identified. This suggests a sensitivity indices-oriented technique to improve existing potentials. Following this approach, we refine a potential for irradiation defects in α-Zr, thanks to a multi-objective optimization [1].
[1] A.Del Masto et al., submitted (2022) |
Proceedings Inclusion? |
Planned: |
Keywords |
Other, Other, Other |