|About this Abstract
||2021 TMS Annual Meeting & Exhibition
||Ceramic Materials for Nuclear Energy Research and Applications
||A Model of Grain Boundary Energy Anisotropy in Uranium Dioxide Nuclear Fuel
||Dallin Fisher, Evan D. Hansen, Yongfeng Zhang, Sean Masengale, Axel Seoane, Timothy Harbison
|On-Site Speaker (Planned)
Modeling grain boundaries (GB) is vital for predicting nuclear materials performance due to the strong influence of GBs on properties of materials. While GB energy anisotropy is largely understood for fcc and bcc metals, little is understood about the GB energy anisotropy of ceramic oxides, such as UO2, characterized by the fluorite crystal structure and ionic/covalent chemical bonding. In this molecular dynamics study, energies of 239 geometrically unique UO2 GBs were obtained from multiple empirical potentials in LAMMPS. Resulting GB energies show UO2 anisotropy with significant similarities, as well as significant differences when compared with fcc metals. An existing model for GB energy anisotropy in fcc metals was modified to provide a model of UO2 anisotropy that may be extensible to other fluorite ceramic oxides.
||Modeling and Simulation, Nuclear Materials, Ceramics