Theoretical study of Gd2O3-CeO2 (111) interface

Abstract: Atomistic modelling has widely been applied for studying structures and properties of materials. There are various methods to perform atomistic modelling. This master thesis presents a combined density functional theory (DFT) and cluster expansion (CE) study of Gd2O3 and Gd2O3-CeO2 interface (GCI) relevant for solid oxide fuel cells (SOFCs).    The energy differences (ΔE) of Va-O exchanges in C-type Gd2O3 and at GCI are calculated using both DFT and CE methods. We also calculated the migration energy (Emig) of Va jumps in Gd2O3 and at GCI by DFT. The comparison between the CE and DFT results demonstrates that the CE method provides a relatively accurate estimation of ΔE while it requires less computational resources. Furthermore, the CE method is used to study the Va migration in the vicinity of the Gd2O3-CeO2 interface. The potential energy landscapes of different types of paths are studied.