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000841163 1001_ $$0P:(DE-Juel1)167130$$aGrieshammer, Steffen$$b0$$eCorresponding author
000841163 245__ $$aInfluence of defect interactions on the free energy of reduction in pure and doped ceria-hpc
000841163 260__ $$aLondon [u.a.]$$bRSC$$c2017
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000841163 520__ $$aCeria is known to release oxygen in reducing atmosphere leading to the formation of small polarons and oxygen vacancies. At high defect concentrations the interactions of defects play a growing role in the thermodynamics of defect formation especially in doped ceria, where mutual interactions between vacancies, dopant ions and localized electrons are present. Here, we simulated the distribution of defects in non-stoichiometric ceria with and without gadolinium doping by Monte Carlo methods based on an ab initio derived pair interaction model. From the simulations we extracted the change of the internal and free energy due to defect interactions. We investigated the influence of the free energy contribution on the reduction of ceria and modelled the relation between non-stoichiometry and oxygen partial pressure. The results are in agreement with experimental data, validating our simulation model and emphasizing the impact of defect interactions on the reduction of pure and doped ceria.
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000841163 536__ $$0G:(DE-Juel1)jara0035_20141101$$aAb-initio study of structure, conductivity and thermodynamics of doped and non-stoichiometric ceria (jara0035_20141101)$$cjara0035_20141101$$fAb-initio study of structure, conductivity and thermodynamics of doped and non-stoichiometric ceria$$x1
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000841163 7001_ $$0P:(DE-Juel1)167535$$aMartin, Manfred$$b1
000841163 773__ $$0PERI:(DE-600)2702232-8$$a10.1039/C7TA00056A$$gVol. 5, no. 19, p. 9241 - 9249$$n19$$p9241 - 9249$$tJournal of materials chemistry / A$$v5$$x2050-7496$$y2017
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