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Local order in wüstite using a pair distribution function (PDF) approach

Published online by Cambridge University Press:  05 July 2018

T. R. Welberry ,
D. J. Goossens  and
A. P. Heerdegen
T. R. Welberry*
Affiliation:
Research School of Chemistry, Australian National University, Canberra, ACT 0200 Australia
D. J. Goossens
Affiliation:
Research School of Chemistry, Australian National University, Canberra, ACT 0200 Australia
A. P. Heerdegen
Affiliation:
Research School of Chemistry, Australian National University, Canberra, ACT 0200 Australia
*
E-mail: welberry@rsc.anu.edu.au
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Abstract

We show how different aspects of a model of the complex disordered structure of wüstite, Fe1−xO, affect the pair distribution function (PDF) and powder diffraction pattern. The aim is to assess the efficacy of using these techniques to determine details of local structure. The different aspects include the nature of the individual defect clusters, the nature of the paracrystalline superlattice on which they are distributed and the ‘size-effect’ relaxation of the basic rocksalt FeO matrix around the defects. The results show that PDF data are sensitive to those aspects of the models that have a significant effect on the populations of interatomic spacings but are less able to determine correlation structures in the samples if these do not have a substantial interaction with interatomic separations.

Keywords

local orderparacrystalwüstitepair distribution function
Type
Research Article
Information
Mineralogical Magazine , Volume 78 , Issue 2 , April 2014 , pp. 373 - 385
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2014

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References

Billinge, S.J.L. and Levin, I. (2007) The problem with determining atomic structure at the nanoscale. Science, 316, 561–565.CrossRefGoogle ScholarPubMed
Butler, B.D. and Welberry, T.R. (1992) Calculation of Diffuse Scattering from Simulated Crystals: a Comparison with Optical Transforms. Journal of Applied Crystallography, 25, 391–399.CrossRefGoogle Scholar
Garstein, E. and Cohen, J.B. (1980) Comments on the defect structure in wustite. Journal of Solid State Chemistry, 33, 271–272.CrossRefGoogle Scholar
Hazen, R.M. and Jeanloz, R. (1984) Wüstite (Fe1–xO): A review of its defect structure and physical properties. Reviews of Geophysics, 22, 37–46.CrossRefGoogle Scholar
Huq, A., Welberry, T.R. and Bozin, E. (2010) Advances in structural studies of materials using scattering probes. MRS Bulletin, 35, 520–530.CrossRefGoogle Scholar
Juhas, P., Cherba, D.M., Duxbury, P.M., Punch, W.F. and Billinge, S.J.L. (2006) Ab initio determination of solid-state nanostructure. Nature, 440, 655–658.CrossRefGoogle ScholarPubMed
Koch, F. and Cohen, J.B. (1969) The defect structure of Fe1–xO. Acta Crystallographica B, 25, 275–287.CrossRefGoogle Scholar
Michel, F.M., Ehm, L., Antao, S.M., Lee, P.L., Chupas, P.J., Liu, G., Strongin, D.R., Schoonen, M.A.A., Phillips, B.L. and Parise, J.B. (2007) The structure of ferrihydrite, a nanocrystalline material. Science, 316, 1726–1729.CrossRefGoogle Scholar
Neder, R.B. and Proffen, Th. (2008) Diffuse Scattering and Defect Structure Simulations: A Cook Book using the Program DISCUS. Oxford University Press, Oxford, UK.CrossRefGoogle Scholar
Neder, R.B. and Wildgruber, U. (1989) DISCUS, ein Interaktives Programm zur Simulation von Defektstrukturen und Diffuser Streuung. Zeitschrift für Kristallographie, 186, 209.Google Scholar
Proffen, Th. (2006) Analysis of disordered materials using total scattering and the atomic pair distribution function. Neutron Scattering in Earth Sciences, 63, 255–274.CrossRefGoogle Scholar
Proffen, Th. and Billinge, S.J.L. (1999) PDFfit, a program for full profile structural refinement of the atomic pair distribution function. Journal of Applied Crystallography, 32, 572–575.CrossRefGoogle Scholar
Rietveld, H.M. (1969) A profile refinement method for nuclear and magnetic structures. Journal of Applied Crystallography, 2, 65.CrossRefGoogle Scholar
Roth, W.L. (1960) Defects in the crystal and magnetic structures of ferrous oxide. Acta Crystallographica, 13, 140–149.CrossRefGoogle Scholar
Schweika, W., Hoser, A., Martin, M. and Carlson, A.E. (1995). The defect structure of ferrous oxide Fe1–xO. Physical Review B, 51, 15771–15788.CrossRefGoogle Scholar
Tucker, M.G., Keen, D.A., Dove, M.T., Goodwin, A.L. and Hui, Q. (2007) RMCprofile: Reverse Monte Carlo for polycrystalline materials. Journal of Physics: Condensed Matter, 19, 335218.Google Scholar
Welberry, T.R. and Christy, A.G. (1995) A paracrystalline description of defect distributions in wüstite, Fe1–xO. Journal of Solid State Chemistry, 117, 398–406.CrossRefGoogle Scholar
Welberry, T.R. and Christy, A.G. (1997) Defect distribution and the diffuse X-ray diffraction pattern of wüstite, Fe1–xO. Physics and Chemistry of Minerals, 24, 24–38.CrossRefGoogle Scholar
Welberry, T.R. and Christy, A.G. (1998) About shortand long-range orderings in wüstites, Fe1–xO. Physics and Chemistry of Minerals, 26, 81–82.CrossRefGoogle Scholar
Welberry, T.R., Miller, G.H. and Carroll, C.E. (1980) Paracrystals and growth-disorder models. Acta Crystallographica Section A, 36, 921–929.CrossRefGoogle Scholar