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Titolo:
Defect cluster formation in M2O3-doped CeO2
Autore:
Minervini, L; Zacate, MO; Grimes, RW;
Indirizzi:
Univandndon Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2BP, Engl Univ London Imperial Coll Sci Technol & Med London England SW7 2BP Engl
Titolo Testata:
SOLID STATE IONICS
fascicolo: 3-4, volume: 116, anno: 1999,
pagine: 339 - 349
SICI:
0167-2738(199901)116:3-4<339:DCFIMC>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
OXYGEN-ION CONDUCTIVITY; DOPED CERIA; TRANSPORT-PROPERTIES; ANION TRANSPORT; SINGLE-CRYSTALS; PARAMETERS; DIOXIDE; OXIDES; SYSTEM;
Keywords:
ceria; defects; atomistic simulation; dopants; solid solutions;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
45
Recensione:
Indirizzi per estratti:
Indirizzo: Grimes, RW Univandndon Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2BP, Engl Univ London Imperial Coll Sci Technol & Med London England SW7 2BP
Citazione:
L. Minervini et al., "Defect cluster formation in M2O3-doped CeO2", SOL ST ION, 116(3-4), 1999, pp. 339-349

Abstract

Atomistic simulation calculations based on energy minimisation techniques have been used to study the energetics associated with M2O3 solution in CeO2. Results show that the binding energy of an oxygen vacancy to one or two substitutional cations is a strong function of dopant cation radius; small dopant ions prefer to occupy first neighbour sites, large dopant ions prefer second neighbour sites. The crossover occurs at approximately Gd3+. whichalso exhibits the smallest binding energy. These results are used to predict lattice parameter as a function of defect concentration and comparison is made to experimental values. (C) 1999 Published by Elsevier Science B.V. All rights reserved.

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Documento generato il 04/07/20 alle ore 18:30:32