We critically assess the materials fidelity of six interatomic potentials for ceria, based on predicted lattice constants, thermal expansion, chemical expansion, dielectric properties, oxygen migration energy and mechanical properties. While, no potential can reproduce all fundamental properties, the Gotte (2007) and Grimes potentials display the combination of highest fidelity with the widest range of applicability. The simulations show that sub-stoichiometry leads to a significant softening of the elastic constant, which is consistent with the experimental results. Similar results are observed for doped-ceria systems.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics