TY - JOUR
T1 - Kinetic Monte Carlo model of defect transport and irradiation effects in La-doped CeO2
AU - Oaks, Aaron
AU - Yun, Di
AU - Ye, Bei
AU - Chen, Wei Ying
AU - Stubbins, James F.
N1 - Funding Information:
This work is supported by DOE NERI DE-FC07-07ID14838 – Fundamental Studies of Irradiation-Induced Defect Formation and Fission Product Dynamics in Oxide Fuels.
PY - 2011/7/15
Y1 - 2011/7/15
N2 - A generalized Kinetic Monte Carlo code was developed to study oxygen mobility in UO2 type nuclear fuels, using lanthanum doped CeO 2 as a surrogate material. Molecular Statics simulations were performed using interatomic potentials for CeO2 developed by Gotte, Minervini, and Sayle to calculate local configuration-dependent oxygen vacancy migration energies. Kinetic Monte Carlo simulations of oxygen vacancy diffusion were performed at varying lanthanum dopant concentrations using the developed generalized Kinetic Monte Carlo code and the calculated configuration-dependent migration energies. All three interatomic potentials were found to confirm the lanthanum trapping effect. The results of these simulations were compared with experimental data and the Gotte potential was concluded to yield the most realistic diffusivity curve.
AB - A generalized Kinetic Monte Carlo code was developed to study oxygen mobility in UO2 type nuclear fuels, using lanthanum doped CeO 2 as a surrogate material. Molecular Statics simulations were performed using interatomic potentials for CeO2 developed by Gotte, Minervini, and Sayle to calculate local configuration-dependent oxygen vacancy migration energies. Kinetic Monte Carlo simulations of oxygen vacancy diffusion were performed at varying lanthanum dopant concentrations using the developed generalized Kinetic Monte Carlo code and the calculated configuration-dependent migration energies. All three interatomic potentials were found to confirm the lanthanum trapping effect. The results of these simulations were compared with experimental data and the Gotte potential was concluded to yield the most realistic diffusivity curve.
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U2 - 10.1016/j.jnucmat.2011.02.030
DO - 10.1016/j.jnucmat.2011.02.030
M3 - Article
AN - SCOPUS:79959935590
SN - 0022-3115
VL - 414
SP - 145
EP - 149
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 2
ER -