Kinetic Monte Carlo model of defect transport and irradiation effects in La-doped CeO2

Aaron Oaks; Di Yun; Bei Ye; Wei Ying Chen; James F. Stubbins

doi:10.1016/j.jnucmat.2011.02.030

Kinetic Monte Carlo model of defect transport and irradiation effects in La-doped CeO₂

Aaron Oaks, Di Yun, Bei Ye, Wei Ying Chen, James F. Stubbins

Nuclear, Plasma, and Radiological Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Pages (from-to)	145-149
Number of pages	5
Journal	Journal of Nuclear Materials
Volume	414
Issue number	2
DOIs	https://doi.org/10.1016/j.jnucmat.2011.02.030
State	Published - Jul 15 2011

ASJC Scopus subject areas

Nuclear and High Energy Physics
Materials Science(all)
Nuclear Energy and Engineering

Online availability

10.1016/j.jnucmat.2011.02.030

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Cite this

@article{691804852c674d549298ef9afcb5b0a4,

title = "Kinetic Monte Carlo model of defect transport and irradiation effects in La-doped CeO2",

abstract = "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.",

author = "Aaron Oaks and Di Yun and Bei Ye and Chen, {Wei Ying} and Stubbins, {James F.}",

note = "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.",

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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

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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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