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 CeO(2) and A(2)O(3) (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. (C) 2011 Elsevier B.V. All rights reserved.