|About this Abstract
||2023 TMS Annual Meeting & Exhibition
||Ceramic Materials for Nuclear Energy Research and Applications
||Atomic Scale Simulation of Amorphous Intergranular Films in Nuclear Fuel Materials
||Michael J D Rushton, Simon C Middleburgh, William E Lee
|On-Site Speaker (Planned)
||Michael J D Rushton
The structure of the grain boundaries in uranium dioxide have a significant effect on nuclear fuel performance. These boundaries are often complex and highly disordered and it has been posited that, in some cases, amorphous intergranular films may form.
Atomic scale simulations have been conducted to model amorphous structures for actinide oxide fuel materials. A combination of classical molecular dynamics, reverse Monte-Carlo and quantum mechanical methods were used to produce amorphous structures. Building on this, the material's propensity to deviate from stoichiometry, the magnetic structure and amorphous surface energies were computed. Non-stoichiometry was accommodated more readily in the amorphous system than the crystalline form. This indicates that stoichiometry deviations may be more readily accommodated in amorphous phases, if present, to leave a more stoichiometric crystalline phase – impacting processes including fission gas mobility, melting points and a number of other safety relevant properties.
||Modeling and Simulation, Nuclear Materials, Thin Films and Interfaces