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DOI: 10.1039/A803917H (Paper) Reference Section for: J. Mater. Chem., 1998, 8, 2299-2307

Cation doping and oxygen diffusion in zirconia: a combined atomistic simulation and molecular dynamics study

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M. Sakib Khan, M. Saiful Islam and David R. Bates

Abstract

Computer simulation techniques have been used to investigate the defect and transport properties of the zirconia (ZrO2) oxygen-ion conductor. First, a wide variety of low-valent metal ions are substituted into zirconia, and the energetics of solution investigated. Favourable dopants (on energetic grounds) have been calculated and include CaO, Y2O3 , Gd2O3 ,and Sc2O3 in agreement with observation. Dopant-vacancy clusters are also examined with the results revealing trends with dopant ion size and significant local atomic relaxation. These simulations are extended to encompass the topical area of Nb/Y co-doping in zirconia. Oxygen ion diffusion in yttria-stabilised zirconia is studied by application of molecular dynamics (MD) techniques; our results support models in which diffusion is mediated by oxygen vacancies, with calculated diffusion coefficients and activation energies in accord with tracer diffusion studies.

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