Modeling and simulation of nuclear fuel materialsElectronic supplementary information (ESI) available: Relativistic Kohn-Sham equations, from the Dirac equation to the Schrödinger equation, when do we need to use the full relativistic equation?, using non-relativistic exchange-correlation functionals, the Coulomb potential for the hydrogen like atom, energy levels for the hydrogen-like atom versus atomic number Z. See DOI: 10.1039/c0ee00028k

• Main Authors: Devanathan, Ram, Van Brutzel, Laurent, Chartier, Alain, Guéneau, Christine, Mattsson, Ann E, Tikare, Veena, Bartel, Timothy, Besmann, Theodore, Stan, Marius, Van Uffelen, Paul
• Format: Article
• Language: English
• ISSN: 1754-5692; 1754-5706
• DOI: 10.1039/c0ee00028k

We review the state of modeling and simulation of nuclear fuels with emphasis on the most widely used nuclear fuel, UO 2 . The hierarchical scheme presented represents a science-based approach to modeling nuclear fuels by progressively passing information in several stages from electronic structure calculations to continuum level simulations. Such an approach is essential to overcome the challenges posed by radioactive materials handling, experimental limitations in modeling extreme conditions and accident scenarios, and the small time and distance scales of fundamental processes. When used in conjunction with experimental validation, this multiscale modeling scheme can provide valuable guidance to development of fuel for advanced reactors to meet rising global energy demand. We review the state of modeling and simulation of nuclear fuels with emphasis on the most widely used nuclear fuel, UO 2 .