Diffusion in gadolinium doped ceria thin films: a combined Monte Carlo and molecular dynamics study

Abstract

The mobility of oxygen ions at surfaces and interfaces in solid oxide fuel materials are examined using atomistic simulations.

Oxygen grain-boundary diffusion in (La,Sr)FeO3−δ perovskite-oxides probed by molecular-dynamics simulations

“…In static calculations, La × La were swapped with and, simultaneously, O × O were swapped with with 100 000 attempts each after which the total energy was observed to be constant. A hybrid approach (MMC + MD) 45 was not employed because the swapping of oxide ions and oxygen vacancies is then no longer possible (owing to the difficulties in identifying oxygen vacancies in MD simulations).…”

Recipes for superior ionic conductivities in thin-film ceria-based electrolytes

“…Based on studies that have already compared several sets of potentials for pure and Gd-substituted CeO 2 65,66 and on our own test simulations, we decided, therefore, to use the pair potentials reported by Minervini et al 37 . These potentials have already been used in several studies to study oxide-ion conductivity and diffusion 65,67,68 as well as grain-boundary and surface segregation of dopants. 69,70 Supercells containing 12 000 ions (4000 f.u., Ce 4000 O 8000 ) were used and 80, 400 or 800 Ce 4+ ions were randomly substituted with Gd 3+ ions to yield the intended composition of y = 0.02,0.1 or 0.2.…”