Semi-ab initio interionic potential for gadolinia-doped ceria

Zhiwei Cui, Yi Sun, Yunjun Chen, Jianmin Qu

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

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 A2O 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.

Original languageEnglish
Pages (from-to)8-18
Number of pages11
JournalSolid State Ionics
Volume187
Issue number1
DOIs
StatePublished - 8 Apr 2011

Keywords

  • Gadolinia-doped ceria
  • Lattice inversion
  • Molecular dynamics simulation
  • Quantum-chemical calculations

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