Model-independent extraction of dynamical information from powder diffraction data

Goodwin, A. L. and Tucker, M. G. and Dove, M. T. and Cope, E. R. and Keen, D. A. (2005) Model-independent extraction of dynamical information from powder diffraction data. Physical Review B, 72 (21). DOI 10.1103/PhysRevB.72.214304

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Abstract

We describe a model-independent evaluation of the possibility of extracting detailed lattice dynamical information from neutron powder diffraction data. The method, which we first reported recently [Phys. Rev. Lett. 93, 075502 (2004)], is extended to include consideration of crystal symmetry. This is exploited to reduce errors in the approach and to allow unambiguous assignment of normal modes. The experimental and computational requirements are explored, with particular attention to the use of the reverse Monte Carlo method for generating atomistic configurations. Phonon-dispersion curves, extracted from neutron total scattering data using the technique, are presented for magnesium oxide and strontium titanate. These are used to illustrate the sensitivity and limitations of this method.

Item Type: Article
Uncontrolled Keywords: 2006 AREP IA49 IA50 2005 P
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physical Review B
Volume: 72
Identification Number: 10.1103/PhysRevB.72.214304
Depositing User: Sarah Humbert
Date Deposited: 13 May 2011 09:35
Last Modified: 23 Jul 2013 09:58
URI: http://eprints.esc.cam.ac.uk/id/eprint/1658

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