Fortran IV least squares computer program for the profile refinement of cubic powder diffraction patterns with cubic harmonic functions.

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dc.contributor.authorTaylor, JCen_AU
dc.date.accessioned2007-11-22T04:13:22Zen_AU
dc.date.accessioned2010-04-30T04:28:05Zen_AU
dc.date.available2007-11-22T04:13:22Zen_AU
dc.date.available2010-04-30T04:28:05Zen_AU
dc.date.issued1980-06en_AU
dc.description.abstractA cubic harmonic least squares Fortran IV program has been written for the refinement of cubic structures with disordered or rotating groups, e.g. MX6, which cannot be refined satisfactorily with classical methods. The program has been used to refine neutron powder data for the plastic cubic phases of MoF6, WF6, SF6 and Na2UBr6. The anion density is assumed to lie on the surface of a sphere of radius the M-X distance. The powder pattern intensities and relevant crystal data are input and the program refines the M-X distance, a scale factor, an overall Debye-Waller factor and the cubic harmonic coefficients by a full matrix, least squares treatment. The program is adaptable, with small changes in the structure factor expression, to other disordered cubic structures.en_AU
dc.identifier.citationTaylor. J. C. (1980). Fortran IV least squares computer program for the profile refinement of cubic powder diffraction patterns with cubic harmonic functions (AAEC/E488). Lucas Heights, NSW: Australian Atomic Energy Commission.en_AU
dc.identifier.govdoc92en_AU
dc.identifier.isbn0642596891en_AU
dc.identifier.otherAAEC-E-488en_AU
dc.identifier.placeofpublicationLucas Heights, New South Walesen_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/136en_AU
dc.language.isoen_auen_AU
dc.publisherAustralian Atomic Energy Commissionen_AU
dc.subjectFortranen_AU
dc.subjectComputer codesen_AU
dc.subjectCrystalsen_AU
dc.subjectNeutron diffractionen_AU
dc.titleFortran IV least squares computer program for the profile refinement of cubic powder diffraction patterns with cubic harmonic functions.en_AU
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