NXFit: A program for simultaneously fitting X-ray and neutron diffraction pair-distribution functions to provide optimized structural parameters

Pickup, D.M. and Moss, R. and Newport, Robert J. (2014) NXFit: A program for simultaneously fitting X-ray and neutron diffraction pair-distribution functions to provide optimized structural parameters. Journal of Applied Crystallography, 47 (5). pp. 1790-1796. ISSN 0021-8898. (doi:https://doi.org/10.1107/S160057671401824X) (Full text available)

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https://doi.org/10.1107/S160057671401824X

Abstract

NXFit is a program for obtaining optimized structural parameters from amorphous materials by simultaneously fitting X-ray and neutron pair-distribution functions. Partial correlation functions are generated in Q space, summed and Fourier transformed for comparison with the experimental data in r space. NXFit uses the Nelder-Mead method to vary a set of 'best guess' parameters to achieve a fit to experimentally derived data. The output parameters from NXFit are coordination number, atomic separation and disorder parameter for each atomic correlation used in the fitting process. The use of NXFit has been demonstrated by fitting both X-ray and neutron diffraction data from two quite different amorphous materials: a melt-quenched (Na2O) 0.5(P2O5)0.5glass and a (TiO2)0.18(SiO2)0.82sol-gel.

Item Type: Article
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J. Appl. Crystallog. [Field not mapped to EPrints] AD - School of Physical Sciences, Ingram Building, University of KentCanterbury, Kent, United Kingdom [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: computer programs, pair-distribution functions, Pair distribution functions, Structural parameter, X-Ray and neutron diffraction, Computer program listings
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science > QD Chemistry > QD478 Solid State Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Giles Tarver
Date Deposited: 12 Feb 2015 15:02 UTC
Last Modified: 16 Apr 2019 09:12 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46949 (The current URI for this page, for reference purposes)
Newport, Robert J.: https://orcid.org/0000-0002-2365-992X
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