A critical assessment of interatomic potentials for ceria with application to its elastic properties revisited

Abstract

Doped ceria is an important electrolyte material for solid oxide fuel cell applications due to its high oxygen diffusivity. From the perspective of atomic scale computational modelling, the prediction of properties and consequently underlying mechanisms often rely on classical potential for the description of interatomic forces acting within ceria. The recent paper of Xu et al. (Solid State Ionics 181:551, 2010) reviewed several potential models and stated that the potential parameters of Grimes et al. (Philos. Mag. A 72:651, 1995) lead to poor reproduction of ceria’s thermal expansion coefficient. Here we show that this assessment is erroneous and that the Grimes et al. potential model adequately describes thermal expansion in CeO2. The calculated results are discussed in view of experimental results.