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Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2: A theoretical study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.ORCID iD: 0000-0002-3387-2919
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Mat Ctr Leoben Forsch GmbH, A-8700 Leoben, Austria..ORCID iD: 0000-0002-3880-0965
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala Univ, Dept Phys & Astron, Box 516, S-75121 Uppsala, Sweden..
2019 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 158, p. 126-130Article in journal (Refereed) Published
Abstract [en]

We study the behaviour of the lattice parameter and elastic moduli of Ce1-xGdxO2-x/2 for the random (fluoritelike) and C-type ordered oxygen-vacancy configurations [Zguns et al., PCCP 20 (2018) 11805-11818]. For the fluorite phase, elastic moduli decrease linearly with Gd concentration. For the C-type phase, the bulk, shear and Young moduli are found to be systematically larger and the lattice parameter smaller than those for disordered fluorite phase. Essentially the linear behaviour of the bulk modulus and lattice parameter depending on the degree of the C-type order is found. Our findings explain the experimentally observed elastic moduli of Ce1-xGdxO2-x/2.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2019. Vol. 158, p. 126-130
Keywords [en]
Structure-property relation, Gd-doped ceria, Ordering, Elastic moduli, DFT
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-238105DOI: 10.1016/j.scriptamat.2018.08.034ISI: 000447094500027Scopus ID: 2-s2.0-85052894758OAI: oai:DiVA.org:kth-238105DiVA, id: diva2:1277819
Note

QC 20190111

Available from: 2019-01-11 Created: 2019-01-11 Last updated: 2019-05-20Bibliographically approved

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Žguns, PjotrsRuban, Andrei V.Skorodumova, Natalia

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