WEB Conductivity and Thermodiffusion in doped ceria from molecular dynamicsThursday (24.09.2020) 17:20 - 17:35 M: Modelling and Simulation 1 Part of:
Cerium oxide is a versatilely applicable ceramic. Doped with trivalent oxides, such as gadolinium oxide, the material shows high oxygen ion conductivity exceeding that of commonly applied yttria-stabilized zirconia and is thus promising in solid oxide fuel cells.
Here, we simulate thermal and ionic conductivity of pure and doped cerium oxide by equilibrium molecular dynamics simulations based on the Green–Kubo formalism. We utilize various commonly applied interatomic pair potential sets and validate the results by experimental data. The simulations show the limitations of most of the present potentials to correctly describe all considered properties.
Based on our results we apply the Green–Kubo formalism for Gd-doped ceria to obtain the off-diagonal Onsager phenomenological coefficients that link thermal and ionic transport. In this way we are able to obtain data on the thermodiffusion in doped ceria from a computational point of view.