| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Exploring Trends of Computed Grain Boundary Properties Within the EAM Space |
| Author(s) |
Yasir Mahmood, Murray Daw, Michael Chandross, Fadi Abdeljawad |
| On-Site Speaker (Planned) |
Yasir Mahmood |
| Abstract Scope |
Grain boundaries (GBs) greatly influence the observable properties of a wide range of functional materials. Classical atomistic simulations employing the Embedded Atom Method (EAM) have emerged as a powerful technique to simulate GB phenomena. However, these simulations inherently include the dependency of GB properties on the selection of EAM parameters. We systematically address this dependence using a parameterized EAM function[1]. Employing a diverse set of boundaries, we explore GB properties within the EAM hyperspace. We find that variations in GB energy due to EAM parameters can exceed those from GB geometry, highlighting the sensitivity to empirical potentials in quantitative GB physics studies. Our approach enables rapid exploration of trends in GB properties within the EAM space. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525 (SAND2022-1056 A).
[1]M. S. Daw, and M. Chandross. "Simple parameterization of embedded atom method potentials for FCC metals." Acta Materialia 248(2023):118771. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Machine Learning |