Kinetic lattice Monte Carlo model for oxygen vacancy diffusion in praseodymium doped ceria: Applications to materials design

摘要: Abstract Kinetic lattice Monte Carlo (KLMC) model is developed for investigating oxygen vacancy diffusion in praseodymium-doped ceria. The current approach uses a database of activation energies migration, calculated using first-principles, various migration pathways Since the first-principles calculations revealed significant vacancy–vacancy repulsion, we investigate importance that effect by conducting simulations with and without repulsive interaction. Initially, as dopant concentrations increase, concentration thus conductivity increases. However, at higher concentrations, vacancies interfere repel one another, dopants trap vacancies, creating “traffic jam” decreases conductivity, which consistent experimental findings. modeled effective energy slightly increased increasing qualitative agreement experiment. methodology comprising blend first-principle KLMC provides very powerful fundamental tool predicting optimal ceria related materials.