Computational Modelling of Ceria-Based Solid Oxide Fuel Cell Electrolyte Materials

A simulation methodology for calculating the lattice parameter and oxygen ion migration energy of ceria-based electrolyte formulations is devised. The results are analysed benchmarked against experimentally obtained values to verify efficacy methodology. total 26, 2 x samarium (Sm)- gadolinium (Gd)-doped supercells different compositions doping profiles were modelled simulated by molecular mechanics force field methods using CP2K. computational simulations comparable with those experimentally, especially when there equal amounts Sm Gd dopants in structure. Simulation can also provide insights into mechanisms ionic conduction. incongruence experimental attributed limitations utilised, expectation that an ab initio density functional theory (DFT) calculation would yield closer conformance.