A modified version of the Busing-Martin-Levy least squares program for the direct fitting of structures to powder diffraction patterns by the method of profile analysis

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dc.contributor.authorTaylor, JCen_AU
dc.contributor.authorCox, GWen_AU
dc.date.accessioned2007-11-22T04:22:39Zen_AU
dc.date.accessioned2010-04-30T04:34:44Zen_AU
dc.date.available2007-11-22T04:22:39Zen_AU
dc.date.available2010-04-30T04:34:44Zen_AU
dc.date.issued1973-03en_AU
dc.description.abstractThe Busing-Martin-Levy (BML) crystallographic least squares program has been modified to handle the case of the overlapping diffraction data encountered in powder patterns. Each count along the scan is treated as a single observation and the pattern is considered to be the superposition of the (h,k,l) Gaussian peaks, as in the method of Rietveld (Acta Cryst., 22, 151 (1967)). In this way the structure is fitted directly to the diffraction pattern, while details of the profiles are not lost. For this reason, together with the fact that a larger number of observations are used, the method is superior to conventional refinements with integrated intensities (which can also be done with the present program).en_AU
dc.identifierAAEC-E-257en_AU
dc.identifier.citationTaylor, J. C., & Cox, G. W. (1973). A modified version of the busing-martin-levy least squares program for the direct fitting of structures to powder diffraction patterns by the method of profile analysis (AAEC/E257). Lucas Heights, NSW: Australian Atomic Energy Commission, Research Establishment.en_AU
dc.identifier.govdoc472en_AU
dc.identifier.isbn0642995389en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/451en_AU
dc.language.isoen_auen_AU
dc.publisherAustralian Atomic Energy Commissionen_AU
dc.subjectComputer codesen_AU
dc.subjectCrystallographyen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectGauss functionen_AU
dc.titleA modified version of the Busing-Martin-Levy least squares program for the direct fitting of structures to powder diffraction patterns by the method of profile analysisen_AU
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