Semi-ab initio interionic potential for gadolinia-doped ceria

In the current work, a set of semi-ab initio interionic pair potentials in a concise functional form with parameters for gadolinia-doped ceria (GDC) systems is derived via the Chen–Mobius lattice inversion and ab initio quantum-chemical calculation. The quality of the proposed potentials is verified by molecular dynamics simulations of CeO2 and A2O3 (A = Ce and Gd) on their static properties, doped concentrations and temperature dependence of lattice constants, mean-square displacements, pair correlation functions and elastic constants. Simulation results are consistent with corresponding experimental data, showing that the new form is valid over a wide range of interionic separations and applicable for describing structural properties of ionic solids.

Research highlights► A set of semi-ab initio interionic pair potentials for gadolinia-doped ceria systems is proposed. ► Our new potentials are derived from high accurate ab initio calculation. ► The potentials can be applied in GDC as well as its component with high accuracy. ► MD simulations prove that the proposed potential is reasonably good to be used.