Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program.

Cope, E. R. and Dove, M. T. (2007) Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program. Journal of Applied Crystallography, 40. pp. 589-594. ISSN 0021-8898 DOI 10.1107/S0021889807016032

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Official URL: http://dx.doi.org/10.1107/S0021889807016032

Abstract

A new module has been developed for the widely used General Utility Lattice Program (GULP). The phonon-based theory developed by Chung & Thorpe [Phys. Rev. B (1999), 59, 4807–4812] to calculate pair distribution function (PDF) peak widths has been utilized to give a selection of commonly used correlation functions. A numerical library of neutron scattering information is now available within GULP, and is used to produce results that can be compared with neutron scattering experimental data. The influence of different phonon modes on the PDF can be assessed by excluding modes above or below a cut-off frequency. Results are presented for sample crystallographic systems, MgO, SrTiO3 and -cristobalite, as well as CaxSr1xTiO3 at x = 0.5, which makes use of the capability to handle partial occupancies to compare different Ca/Sr ordering arrangements with a disordered model in which every Ca/Sr site has 50% occupancy of both species.

Item Type: Article
Additional Information: Part III
Uncontrolled Keywords: 2007 AREP; Part III; IA54; 2007 P
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
06 - Part-III Projects
Journal or Publication Title: Journal of Applied Crystallography
Volume: 40
Page Range: pp. 589-594
Identification Number: 10.1107/S0021889807016032
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:02
Last Modified: 09 Jun 2014 16:24
URI: http://eprints.esc.cam.ac.uk/id/eprint/219

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