Rigid-ion models for NiO and CoO: comparison between experimental and calculated thermal expansion

Abstract

The authors developed rigid-ion interatomic potentials for NiO and CoO and assess their reliability by calculating Schottky and Frenkel defect formation energies. Then they studied the variation with temperature in the lattice parameter at zero pressure via constant-temperature constant-pressure molecular dynamics simulations. The agreement obtained with experimental results is remarkably good.