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Powder Diffraction+Computational Methods

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Uniting Electron Crystallography and Powder Diffraction

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Abstract

It is proposed that the application of computational methods provides an attractive route towards structures, whose accuracy is well-comparable to that typical for single crystal standards. Although theoretical calculations and powder diffraction seemingly represent completely disjunctive sets, it is demonstrated that they could meet at three stages of structure analysis from powders – initial model building, structure refinement and crystal chemical analysis.

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Notes

  1. 1.

    Because it is not the role of this contribution to provide a comprehensive list of all the approaches and of the relevant computer codes, a reader is asked to visit e.g. http://www.psi-k.org/codes.shtml

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Acknowledgement

This contribution was partially supported by Slovak Grant Agency VEGA under the contract 2/0150/09. My thanks are to P. Mach for his critical reading of a draft of the text and also to R. Skorczyk, whom I have never met, but whose paper [31] has many years ago triggered my interest in the field of solid-state calculations.

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Authors and Affiliations

  1. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 36, Bratislava, Slovak Republic

    L’ubomír Smrčok

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  1. L’ubomír Smrčok
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Correspondence to L’ubomír Smrčok .

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Editors and Affiliations

  1. , Institute of Physical Chemistry, Johannes Gutenberg University, Welderweg 11, Mainz, 55128, Germany

    Ute Kolb

  2. , School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AP, United Kingdom

    Kenneth Shankland

  3. , Department of Materials Engineering, Ben-Gurion University of the Negev, Marcus Family Campus, Beer-Sheva, 84105, Israel

    Louisa Meshi

  4. Inst. Crystallography, Russian Academy of Sciences, Leninskii prospect 59, Moscow, 119333, Russia

    Anatoly Avilov

  5. , Isis Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, OX11 0QX, United Kingdom

    William I.F David

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Smrčok, L. (2012). Powder Diffraction+Computational Methods. In: Kolb, U., Shankland, K., Meshi, L., Avilov, A., David, W. (eds) Uniting Electron Crystallography and Powder Diffraction. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5580-2_15

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  • DOI: https://doi.org/10.1007/978-94-007-5580-2_15

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  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-007-5579-6

  • Online ISBN: 978-94-007-5580-2

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