Computational simulations of pure ThO2 and Th(1-x)U(x)O2 and Th(1-x)Pu(x)O2 doped systems for nuclear fuel applications

[摘要] As the stocks of fossil fuels are rapidly depleting the world has turned to other forms or electricity generation including nuclear power. The production of electricity via nuclear power already supplies a large amount of the world's population and is becoming increasing more viable as the concern of global warming also becoming progressively more apparent. Thorium dioxide fuel has been widely researched and investigated as a potential replacement to uranium dioxide for many years as it has many advantages over the current uranium dioxide fuel. Due to the hazards of working with radioactive materials in the laboratory, computational work has become a popular method to complete initial predictions of the properties and characteristics of the fuel. A new potential model was developed for both the Th-O and the Gd-0 interactions using two different derivation methods. In both cases the potential model included the shell model rather than the previously used rigid ion model; the shell model has been proven to be superior in modelling defects and defect interactions. Potential validation using bulk properties confirmed the robustness of the potentials and allowed confidence in taking them forward to investigate defects such as the introduction of fission products, surface simulations and molecular dynamic simulations. Within this work the pure and mixed oxide fuels have been examined using various atomistic modelling codes including GULP, METADISE and DL_POLY to allow a robust understanding of the properties and features of the fuel.

[发布机构] University:University of Birmingham;Department:School of Chemistry

[关键词] Q Science;QD Chemistry