FORTRAN routines for the new SQW and PDF modules of GULP and TOBYFIT
Authors
Cope, Elizabeth Ruth
Publication Date
2010-05-20Publisher
University of Cambridge
Type
Software
Metadata
Show full item recordCitation
Cope, E. R. (2010). FORTRAN routines for the new SQW and PDF modules of GULP and TOBYFIT [Software]. http://www.dspace.cam.ac.uk/handle/1810/225173
Description
This contains the source code for new modules for GULP and TOBYFIT, and is to be used in conjunction with these pre-exisiting codes.
Abstract
A detailed understanding of fundamental material properties can be obtained through the study of atomic vibrations, performed experimentally with neutron scattering techniques and coupled with the two powerful new computational methodologies I have developed. The first approach involves phonon-based simulations of the pair distribution function -- a histogram of localised atomic positions generated experimentally from total scattering data.
Inelastic neutron spectroscopy (INS) allows \emph{direct} study of vibrational modes through their interaction with the neutron beam, and is the experimental basis for the second strand of the new methodology. I have developed new simulation and refinement tools based on the next generation of spectrometers currently being commissioned at the ISIS pulsed neutron source.
The new methodology also encompasses refinement of interatomic models against powder INS data, and simulated one-phonon coherent INS spectra for the single crystal and powder (the later including approximations to multi-phonon and multiple scatter) fully convolved with experimental resolution functions.
The new modules are written in FORTRAN, and represent additions to the current version of GULP (v.3.4) and of TOBYFIT (v.2). Minor modifications (discussed in my thesis) are also necessary to make these two pre-exisiting codes interact properly.
Keywords
GULP, TOBYFIT, SQW, INS, PDF, neutron scattering, computer simulations, lattice dynamics
Relationships
Publication Reference: http://www.dspace.cam.ac.uk/handle/1810/226116
Sponsorship
This work was performed during a PhD supported financially by the Natural Environment Research Council (UK), the Science and Technology Facilities Council also providing funding as CASE sponsors.
Identifiers
This record's URL: http://www.dspace.cam.ac.uk/handle/1810/225173