| About this Abstract |
| Meeting |
Materials in Nuclear Energy Systems (MiNES) 2021
|
| Symposium
|
Materials in Nuclear Energy Systems (MiNES) 2021
|
| Presentation Title |
Development and Application of a UN Potential to Defect Properties and High Temperature Elastic Constants |
| Author(s) |
Vancho Kocevski, Michael WD Cooper, Antoine J Claisse, David A Andersson |
| On-Site Speaker (Planned) |
Michael WD Cooper |
| Abstract Scope |
Atomic-scale modeling of thermophysical and defect properties of UN play an important role in establishing improved models, thus having an accurate interatomic potential is crucial for generating reliable data at finite temperatures using molecular dynamic simulations. We report a new interatomic potential for UN, based on a combination of many-body and pairwise interactions, fitted to experimental and density functional theory (DFT) data. We successfully reproduced experimental lattice parameters, thermal expansion, single crystal elastic constants, and temperature dependent heat capacity. The potential also performs reasonably well in reproducing the DFT calculated energy of stoichiometric defect reactions, and defect migration barriers. Furthermore, the potential predicted that a U split interstitial is more stable than a regular interstitial, later confirmed by DFT calculations. The potential was also used to predict UN single crystal elastic constants and elastic properties at different temperatures, showing that UN becomes softer and more compressible with increasing temperature. |
| Proceedings Inclusion? |
Undecided |