Development of Kinetic Monte Carlo Code to Study Oxygen Mobility in Lanthanum-doped Ceria

Ceria;Kinetic Monte Carlo (KMC);Monte Carlo;Lanthanum

Oaks, Aaron J. ; Stubbins ; James F.

关键词: Ceria;    Kinetic Monte Carlo (KMC);    Monte Carlo;    Lanthanum;   

Others  :  https://www.ideals.illinois.edu/bitstream/handle/2142/18427/Oaks_Aaron.pdf?sequence=1&isAllowed=y

美国|英语

来源: The Illinois Digital Environment for Access to Learning and Scholarship

【 摘 要 】

The purpose of this study was to develop a generalized Kinetic Monte Carlo code to study oxygen mobility in lanthanum-doped cerium oxide, and to demonstrate this code as a validation tool by simulating oxygen diffusion and comparing the results with experimental data to confirm the so-called lanthanum trapping effect. Molecular Statics simulations were performed using interatomic potentials for cerium oxide provided by Gotte et al., Minervini et al. and Sayle et al. 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.