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Soft phonon modes, structured diffuse scattering and the crystal chemistry of Fe-bearing sphalerites

Withers, Raymond; Welberry, Thomas; Pring, Allan; Tenailleau, Christophe; Liu, Yun

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Electron diffraction has been used to carefully investigate the reciprocal lattices of a range of iron-bearing sphalerites looking for evidence of Fe clustering and/or Fe/Zn ordering in the form of either additional satellite reflections or a structured diffuse intensity distribution accompanying the strong Bragg reflections of the underlying sphalerite-type average structure. While a highly structured diffuse intensity distribution in the form of transverse polarized {110}* sheets of diffuse...[Show more]

dc.contributor.authorWithers, Raymond
dc.contributor.authorWelberry, Thomas
dc.contributor.authorPring, Allan
dc.contributor.authorTenailleau, Christophe
dc.contributor.authorLiu, Yun
dc.date.accessioned2015-12-13T22:34:30Z
dc.identifier.issn0022-4596
dc.identifier.urihttp://hdl.handle.net/1885/76148
dc.description.abstractElectron diffraction has been used to carefully investigate the reciprocal lattices of a range of iron-bearing sphalerites looking for evidence of Fe clustering and/or Fe/Zn ordering in the form of either additional satellite reflections or a structured diffuse intensity distribution accompanying the strong Bragg reflections of the underlying sphalerite-type average structure. While a highly structured diffuse intensity distribution in the form of transverse polarized {110}* sheets of diffuse intensity has been detected and found to be characteristic of all compositions, it does not appear to arise from Fe clustering and/or Fe/Zn ordering. Rather inherently low frequency, and therefore strongly thermally excited, phonon modes propagating along reciprocal space directions perpendicular to each of the six 〈110〉 real space directions of the average structure are suggested to be responsible for these {110}* sheets of diffuse intensity. Monte Carlo simulation (for a range of Zn-S, Zn-Zn and S-S interaction strengths) and subsequent Fourier transformation is used to confirm the existence of these low-frequency phonon modes of distortion as well as to show that they are an intrinsic, predictable property of the corner-connected tetrahedral structure of sphalerite. The low-frequency phonon modes involve coupled (Zn, Fe) and S motion in one-dimensional strings along 〈110〉 real space directions.
dc.publisherAcademic Press
dc.sourceJournal of Solid State Chemistry
dc.subjectKeywords: Diffusion; Electron diffraction; Electron scattering; Iron; Monte Carlo methods; Natural frequencies; Phonons; Zinc; Fe-bearing sphalerites; Intensity distribution; Soft-phonon modes; Structured diffuse scattering; Crystal atomic structure; iron; zinc sul Fe-bearing sphalerites; Soft phonon modes; Structured diffuse scattering
dc.titleSoft phonon modes, structured diffuse scattering and the crystal chemistry of Fe-bearing sphalerites
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume178
dc.date.issued2005
local.identifier.absfor030206 - Solid State Chemistry
local.identifier.absfor040306 - Mineralogy and Crystallography
local.identifier.ariespublicationMigratedxPub5028
local.type.statusPublished Version
local.contributor.affiliationWithers, Raymond, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationWelberry, Thomas, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPring, Allan, South Australian Museum
local.contributor.affiliationTenailleau, Christophe, South Australian Museum
local.contributor.affiliationLiu, Yun, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue3
local.bibliographicCitation.startpage655
local.bibliographicCitation.lastpage660
local.identifier.doi10.1016/j.jssc.2004.12.011
local.identifier.absseo970102 - Expanding Knowledge in the Physical Sciences
dc.date.updated2015-12-11T09:21:36Z
local.identifier.scopusID2-s2.0-17744364066
CollectionsANU Research Publications

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