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dc.contributor.authorCope, Elizabeth Ruth
dc.date.accessioned2010-05-20T12:06:58Z
dc.date.available2010-05-20T12:06:58Z
dc.date.issued2010-05-20
dc.identifier.urihttp://www.dspace.cam.ac.uk/handle/1810/225173
dc.descriptionThis contains the source code for new modules for GULP and TOBYFIT, and is to be used in conjunction with these pre-exisiting codes.en
dc.description.abstractA 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.en
dc.description.sponsorshipThis 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.en
dc.publisherUniversity of Cambridgeen
dc.rightsAll Rights Reserveden
dc.rights.urihttps://www.rioxx.net/licenses/all-rights-reserved/en
dc.subjectGULPen
dc.subjectTOBYFITen
dc.subjectSQWen
dc.subjectINSen
dc.subjectPDFen
dc.subjectneutron scatteringen
dc.subjectcomputer simulationsen
dc.subjectlattice dynamicsen
dc.titleFORTRAN routines for the new SQW and PDF modules of GULP and TOBYFITen
dc.typeSoftwareen
dc.type.versionnot applicableen
datacite.iscitedby.urlhttp://www.dspace.cam.ac.uk/handle/1810/226116
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