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

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 UO2+x samples.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
OSTI Identifier:
1223749
Report Number(s):
LA-UR--15-27981
TRN: US1500435
DOE Contract Number:
AC52-06NA25396
Resource Type:
Technical Report
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; 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