Computational Design of Advanced Nuclear Fuels

Savrasov, Sergey¹  Kotliar, Gabriel²  Haule, Kristjan² 

[1] Univ. of California, Davis, CA (United States);Rutgers Univ., Piscataway, NJ (United States)

关键词: NUCLEAR FUELS;    OXIDES;    PLUTONIUM;    URANIUM;    RARE EARTHS;    THERMAL CONDUCTIVITY;    ELECTRONIC STRUCTURE;    CARBIDES;    DESIGN;    NITRIDES;    PHONONS;    MEAN-FIELD THEORY;    CRYSTAL LATTICES;    MAGNONS;    DYNAMICS;    INSTABILITY;    COMPUTERIZED SIMULATION;    PHYSICAL PROPERTIES;    URANIUM COMPOUNDS;    PLUTONIUM COMPOUNDS;    PROGRESS REPORT;   

DOI  :  10.2172/1154725
RP-ID  :  DOE/NEUP-09-782
PID  :  OSTI ID: 1154725
Others  :  TRN: US1500344

学科分类：核能源与工程

美国|英语

来源: SciTech Connect

【 摘 要 】

The objective of the project was to develop a method for theoretical understanding of nuclear fuel materials whose physical and thermophysical properties can be predicted from first principles using a novel dynamical mean field method for electronic structure calculations. We concentrated our study on uranium, plutonium, their oxides, nitrides, carbides, as well as some rare earth materials whose 4f eletrons provide a simplified framework for understanding complex behavior of the f electrons. We addressed the issues connected to the electronic structure, lattice instabilities, phonon and magnon dynamics as well as thermal conductivity. This allowed us to evaluate characteristics of advanced nuclear fuel systems using computer based simulations and avoid costly experiments.