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

Technical Report · Wed Oct 14 00:00:00 EDT 2015

DOI:https://doi.org/10.2172/1223749· OSTI ID:1223749

Liu, Xiang-Yang ^[1]; Cooper, Michael William Donald ^[1]; Mcclellan, Kenneth James ^[1]; Lashley, Jason Charles ^[1]; Byler, Darrin David ^[1]; Stanek, Christopher Richard ^[1]; Andersson, Anders David Ragnar ^[1]

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

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.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC52-06NA25396
• OSTI ID: 1223749
• Report Number(s): LA-UR-15-27981; TRN: US1500435
• Country of Publication: United States
• Language: English

Related Subjects

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