Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/85736
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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampGonzález Romero, Robert Luispt_BR
dc.typeArtigopt_BR
dc.titleYttrium segregation and oxygen diffusion along high-symmetry grain boundaries in YSZpt_BR
dc.contributor.authorGonzález-Romero, R. L.pt_BR
dc.contributor.authorMeléndez, J. J.pt_BR
dc.subjectDifusão, Ítrio, Dinâmica molecularpt_BR
dc.subject.otherlanguageDiffusion, Yttrium, Molecular dynamicspt_BR
dc.description.abstractA study by Molecular Dynamics of yttrium segregation to high-symmetry grain boundaries of yttria-stabilized zirconia has been performed for different amounts of dopants. After an initial (and short) transient, segregation reaches a steady regime in which the concentration of the defect species at the grain-boundaries does not change in time. The maximum concentration of yttrium is reached at the grain-boundary planes, while oxygen vacancies screen the electric field created by segregation. Segregation of yttrium does not change appreciably the coefficients for oxygen diffusion along the grain boundaries, but instead modifies those for bulk diffusion. This effect is rationalized in terms of the rearrangement of the oxygen vacancies at the vicinities of the yttrium cations. The activation energies vary smoothly with the concentration of yttria for all the boundaries. Our data for diffusion coefficients and activation energies compare fairly well with experimental values when segregation is explicitly taken into account.en
dc.description.abstractA study by Molecular Dynamics of yttrium segregation to high-symmetry grain boundaries of yttria-stabilized zirconia has been performed for different amounts of dopants. After an initial (and short) transient, segregation reaches a steady regime in which the concentration of the defect species at the grain-boundaries does not change in time. The maximum concentration of yttrium is reached at the grain-boundary planes, while oxygen vacancies screen the electric field created by segregation. Segregation of yttrium does not change appreciably the coefficients for oxygen diffusion along the grain boundaries, but instead modifies those for bulk diffusion. This effect is rationalized in terms of the rearrangement of the oxygen vacancies at the vicinities of the yttrium cations. The activation energies vary smoothly with the concentration of yttria for all the boundaries. Our data for diffusion coefficients and activation energies compare fairly well with experimental values when segregation is explicitly taken into account.pt_BR
dc.relation.ispartofJournal of alloys and compounds. An interdisciplinary journal of materials science and solid-state chemistry and physicspt_BR
dc.relation.ispartofabbreviationJ. alloys compd.pt_BR
dc.publisher.cityAmsterdampt_BR
dc.publisher.countryHolandapt_BR
dc.publisherElsevierpt_BR
dc.date.issued2015pt_BR
dc.date.monthofcirculationFeb.pt_BR
dc.identifier.citationJournal Of Alloys And Compounds. Elsevier Ltd, v. 622, n. , p. 708 - 713, 2014.pt_BR
dc.language.isoengpt_BR
dc.description.volume622pt_BR
dc.description.firstpage708pt_BR
dc.description.lastpage713pt_BR
dc.rightsfechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn0925-8388pt_BR
dc.identifier.eissn1873-4669pt_BR
dc.identifier.doi10.1016/j.jallcom.2014.10.184pt_BR
dc.identifier.urlhttps://www.sciencedirect.com/science/article/pii/S092583881402622Xpt_BR
dc.description.sponsorshipSem informaçãopt_BR
dc.description.sponsorship1Sem informaçãopt_BR
dc.description.sponsordocumentnumberSem informaçãopt_BR
dc.date.available2015-06-25T17:49:54Z
dc.date.available2015-11-26T15:27:06Z-
dc.date.accessioned2015-06-25T17:49:54Z
dc.date.accessioned2015-11-26T15:27:06Z-
dc.description.provenanceMade available in DSpace on 2015-06-25T17:49:54Z (GMT). No. of bitstreams: 1 2-s2.0-84910637522.pdf: 1384968 bytes, checksum: d7f3e23c88955e9a2e473d49975379db (MD5) Previous issue date: 2014 Bitstreams deleted on 2020-09-02T13:39:49Z: 2-s2.0-84910637522.pdf,. Added 1 bitstream(s) on 2020-09-02T13:43:43Z : No. of bitstreams: 2 000345749500108.pdf: 1459058 bytes, checksum: 0bb1aec896306a4edf9a0021ba0e40be (MD5) 2-s2.0-84910637522.pdf.txt: 30761 bytes, checksum: 1f5234e98b29eb69a933e18b58777457 (MD5)en
dc.description.provenanceMade available in DSpace on 2015-11-26T15:27:06Z (GMT). No. of bitstreams: 2 2-s2.0-84910637522.pdf: 1384968 bytes, checksum: d7f3e23c88955e9a2e473d49975379db (MD5) 2-s2.0-84910637522.pdf.txt: 30761 bytes, checksum: 1f5234e98b29eb69a933e18b58777457 (MD5) Previous issue date: 2014en
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/85736
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/85736-
dc.contributor.departmentDepartamento de Física da Matéria Condensadapt_BR
dc.contributor.unidadeInstituto de Física Gleb Wataghinpt_BR
dc.subject.keywordGrain boundaries diffusion, Yttrium segregationpt_BR
dc.identifier.source000345749500108pt_BR
dc.creator.orcid0000-0003-2588-5864pt_BR
dc.type.formArtigopt_BR
dc.description.sponsorNoteThis work has been financially supported by the Ministerio de Economía y Competitividad, Government of Spain, through Grant MAT2012-38205-C02-02. The authors acknowledge Dr. Carlos J. García Orellana, from the University of Extremadura, for his helpful computational support.pt_BR
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