|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Mechanical Behavior and Degradation of Advanced Nuclear Fuel and Structural Materials
||NOW ON-DEMAND ONLY - Development of Direct and Indirect Ab Initio Radiation Damage Models
||Par Olsson, Ebrahim Mansouri, Qigui Yang, Elin Toijer, Par A.T. Olsson
|On-Site Speaker (Planned)
We have developed a full energy range primary damage model that completes the athermal recombination corrected DPA model. All previous indirect models disregard important details of near threshold damage generation, of critical importance for final repository solutions. The model is readily parameterized using ab initio molecular dynamics simulations.
Furthermore, we present state of the art direct damage modelling, applicable to both structural and fuel materials. We have developed the first ab initio creation relaxation algorithm in order to access magnetic properties, allow for full chemical complexity and much more. The creation relaxation algorithm essentially mimics cryogenic radiation damage conditions but has great potential in its enabling of assessing the saturation stages that appear in certain finite temperature conditions.
Finally, we will discuss how ab initio modelling can be used to directly probe mechanical properties and improve understanding of radiation induced segregation phenomena by coupling stress tests to transport modelling.
||Modeling and Simulation, Nuclear Materials,