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Total scattering and pair distribution function analysis in modelling disorder in PZN (PbZn1/3Nb2/3O3)

Whitfield, Ross; Goossens, Darren; Welberry, Thomas

Description

The ability of the pair distribution function (PDF) analysis of total scattering (TS) from a powder to determine the local ordering in ferroelectric PZN (PbZn1/3Nb2/3O3) has been explored by comparison with a model established using single-crystal diffuse scattering (SCDS). While X-ray PDF analysis is discussed, the focus is on neutron diffraction results because of the greater extent of the data and the sensitivity of the neutron to oxygen atoms, the behaviour of which is important in PZN....[Show more]

dc.contributor.authorWhitfield, Ross
dc.contributor.authorGoossens, Darren
dc.contributor.authorWelberry, Thomas
dc.date.accessioned2018-11-29T22:57:06Z
dc.date.available2018-11-29T22:57:06Z
dc.identifier.issn2052-2525
dc.identifier.urihttp://hdl.handle.net/1885/153745
dc.description.abstractThe ability of the pair distribution function (PDF) analysis of total scattering (TS) from a powder to determine the local ordering in ferroelectric PZN (PbZn1/3Nb2/3O3) has been explored by comparison with a model established using single-crystal diffuse scattering (SCDS). While X-ray PDF analysis is discussed, the focus is on neutron diffraction results because of the greater extent of the data and the sensitivity of the neutron to oxygen atoms, the behaviour of which is important in PZN. The PDF was shown to be sensitive to many effects not apparent in the average crystal structure, including variations in the B-site—O separation distances and the fact that h110i Pb2+ displacements are most likely. A qualitative comparison between SCDS and the PDF shows that some features apparent in SCDS were not apparent in the PDF. These tended to pertain to short-range correlations in the structure, rather than to interatomic separations. For example, in SCDS the short-range alternation of the B-site cations was quite apparent in diffuse scattering at (1 1 1), whereas it 222 was not apparent in the PDF.
dc.format.mimetypeapplication/pdf
dc.publisherInternational Union of Crystallography
dc.sourceIUCrJ
dc.titleTotal scattering and pair distribution function analysis in modelling disorder in PZN (PbZn1/3Nb2/3O3)
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume3
dc.date.issued2016
local.identifier.absfor030304 - Physical Chemistry of Materials
local.identifier.absfor030206 - Solid State Chemistry
local.identifier.ariespublicationu8801298xPUB118
local.type.statusPublished Version
local.contributor.affiliationWhitfield, Ross, College of Science, ANU
local.contributor.affiliationGoossens, Darren, College of Science, ANU
local.contributor.affiliationWelberry, Thomas, College of Science, ANU
local.bibliographicCitation.issue1
local.bibliographicCitation.startpage20
local.bibliographicCitation.lastpage31
local.identifier.doi10.1107/S2052252515018722
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2018-11-29T08:15:39Z
local.identifier.scopusID2-s2.0-84953855198
local.identifier.thomsonID000368590900005
dcterms.accessRightsOpen Access
CollectionsANU Research Publications

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