| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithm Development in Materials Science and Engineering
|
| Presentation Title |
EAM-X: Simple Parameterization of Embedded Atom Method Potentials for FCC Metals and Alloys |
| Author(s) |
Murray S Daw, Michael Chandross |
| On-Site Speaker (Planned) |
Murray S Daw |
| Abstract Scope |
We report on a simple parametric form for interatomic potentials of the Embedded Atom Method (EAM-X) for FCC metals and alloys. With this model, we deviate from the usual approach of fitting a set of functions to basic properties from experiments and/or DFT calculations, and then using those functions to investigate more complex properties. Instead, we illustrate here what we term the “inside out” approach, which seeks to understand generically how complex properties are dependent on the EAM-X parameters themselves. This method enables the identification of regions of parameter space that correspond to desirable attributes, and then possibly matching that neighborhood to real elements. Within the model we find useful the idea of “spread alloys”, where the constituent elements are defined as parametric perturbations from a central, “average” FCC metal, and where different alloys are quantified by a measure of the magnitude of the perturbation. Several applications are presented. [SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525 (SAND2022-1056 A).] |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |