About this Abstract |
Meeting |
TMS Specialty Congress 2025
|
Symposium
|
8th World Congress on Integrated Computational Materials Engineering (ICME 2025)
|
Presentation Title |
Development of Cu-S Interatomic Potentials for Time- and Length-Scale Bridging |
Author(s) |
Thomas Hardin |
On-Site Speaker (Planned) |
Thomas Hardin |
Abstract Scope |
Sulfidation of copper in the presence of sulfuric gases causes embrittlement and degradation of electrical properties. We report the development and validation of a "ladder" of copper-sulfur interatomic potentials representing a variety of speed/accuracy tradeoffs; we find that by additively decomposing the potential energy surface into effects captured by the Embedded Atom Method (EAM) and a machine learned correction term, risk of overfitting is reduced and overall accuracy is improved. Finally, we report on progress towards bridging time- and length-scales by extracting kinetic process rates from atomistic simulations based on these potentials. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525 (SAND2024-14710A). |
Proceedings Inclusion? |
Undecided |