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New neutron time-of-flight (TOF) capability in PDF-4+ relational databases: digitized diffraction patterns and I/I c for quantitative phases analysis

  • J. Faber (a1), S. Kabekkodu (a2), J. Blanton (a2), T. Blanton (a2) and T. Fawcett (a2)...


The PDF-4+ 2016 contains 271 449 entries with atomic coordinates that can be used to calculate neutron time-of-flight (TOF) powder diffraction patterns. These diffraction patterns can all be calculated on-the-fly. Three TOF results can be realized: the live calculation of on-the fly diffraction patterns, the population of static PDF® entries, and data for search/match tables for phase identification. In connection with search/match, we have extended the development of the I/I c formalism to include both constant wavelength (CW) and TOF neutron diffraction data. It is shown that the wavelength dependence of X-ray and CW neutron data must be factored into the behavior of I/I c, whereas this dependence is directly incorporated into TOF data.


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