A new potential has been derived for ceria and used to calculate its lattice and defect properties. The potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the potential is transferred from earlier publications on and . The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. The potential is then employed to calculate intrinsic defect formation energies and predict the most favourable type of intrinsic disorder.
|Journal||Nuclear Instruments & Methods in Physics Research. Section B. Beam Interactions With Materials and Atoms|
|Early online date||24 Oct 2016|
|Publication status||E-pub ahead of print - 24 Oct 2016|
- Novel methodology
- Ceriumn brannerite
- Atomistic simulation