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Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program
Author(s) -
Cope Elizabeth R.,
Dove Martin T.
Publication year - 2007
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889807016032
Subject(s) - pair distribution function , lattice (music) , phonon , interatomic potential , distribution function , scattering , physics , neutron , condensed matter physics , statistical physics , computational physics , materials science , atomic physics , chemistry , quantum mechanics , acoustics , molecular dynamics
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, SrTiO 3 and α‐cristobalite, as well as Ca x Sr 1− x TiO 3 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.