Thermal transport in UO2 with defects and fission products by molecular dynamics simulations

Liu, Xiang-Yang¹  Cooper, Michael William Donald¹  Mcclellan, Kenneth James¹  Lashley, Jason Charles¹  Byler, Darrin David¹  Stanek, Christopher Richard¹  Andersson, Anders David Ragnar¹ 

[1]Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

关键词: URANIUM DIOXIDE;    FISSION PRODUCTS;    THERMAL CONDUCTIVITY;    COMPUTERIZED SIMULATIONS;    MOLECULAR DYNAMICS METHOD;    POTENTIALS;    MONOCRYSTALS;    URANIUM IONS;    ZIRCONIUM IONS;    DEFECTS;    PHONONS;    SPIN;    SCATTERING;    BUCKINGHAM POTENTIAL;    INTERATOMIC FORCES;   

DOI  :  10.2172/1223749
RP-ID  :  LA-UR--15-27981
PID  :  OSTI ID: 1223749
Others  :  TRN: US1500435

学科分类：核能源与工程

美国|英语

来源: SciTech Connect

【 摘 要 】

The importance of the thermal transport in nuclear fuel has motivated a wide range of experimental and modelling studies. In this report, the reduction of thermal transport in UO₂ due to defects and fission products has been investigated using non-equilibrium MD simulations, with two sets of empirical potentials for studying the degregation of UO₂ thermal conductivity including a Buckingham type interatomic potential and a recently developed EAM type interatomic potential. Additional parameters for U⁵⁺ and Zr⁴⁺ in UO₂ have been developed for the EAM potential. The thermal conductivity results from MD simulations are then corrected for the spin-phonon scattering through Callaway model formulations. To validate the modelling results, comparison was made with experimental measurements on single crystal hyper-stoichiometric UO_2+x samples.