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  • International Union of Crystallography (IUCr)  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Application of the reverse Monte Carlo method to crystalline materials (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 630-638 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An implementation of the reverse Monte Carlo (RMC) method for the study of crystalline materials from polycrystalline neutron total scattering data is presented. The new feature is that explicit account is taken of the intensities of Bragg peaks, which are extracted from the data using the Pawley method. The use of Bragg peaks ensures that the RMC models reproduce both the long-range and the short-range order reflected in the experimental data. The relative effects of different contributions to the data sets in the RMC method are assessed and successful applications are illustrated using the quartz and cristobalite polymorphs of silica as examples.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188980100930X
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    MCGRtof: Monte Carlo G(r) with resolution corrections for time-of-flight neutron diffractometers (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 780-782 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new implementation of the program MCGR [Pusztai & McGreevy (1997). Physica B, 234–236, 357–358] for the calculation of pair distribution functions from neutron total scattering data using an inverse Monte Carlo algorithm is presented. The new implementation, called MCGRtof, incorporates the resolution functions for time-of-flight neutron diffractometers, and is suitable for analysis of data from instruments such as GEM at the ISIS spallation neutron source. The effect of including resolution correctly is to increase the magnitude of the pair distribution function at larger distances. The working program is illustrated with total scattering measurements from crystalline AlPO4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889801015345
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    Paper (German National Licenses)
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