About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Algorithm Development in Materials Science and Engineering
|
Presentation Title |
Development of Machine Learned SNAP Potentials for Studying Radiation Damage in Materials |
Author(s) |
Mary Alice Cusentino, Mitchell Wood, Aidan Thompson |
On-Site Speaker (Planned) |
Mary Alice Cusentino |
Abstract Scope |
Molecular dynamics (MD) plays a key role in the multi-scale modeling of materials and is particularly well suited to studying radiation effects in materials. However, the accuracy of MD simulations is limited by the interatomic potential (IAP) used. One method to improve the accuracy of IAPs is to use machine learning (ML-IAP) where the ML-IAP can be trained on a large dataset of highly accurate quantum data, typically generated using density functional theory. One such ML-IAP, the Spectral Neighbor Analysis Potential (SNAP), has been applied to study radiation damage in materials with improved accuracy compared to empirical potentials. Development of SNAP potentials for simulating radiation damage in materials will be presented. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525. |
Proceedings Inclusion? |
Planned: |