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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)...
Abstract

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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      New neutron time-of-flight (TOF) capability in PDF-4+ relational databases: digitized diffraction patterns and I/I c for quantitative phases analysis
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Corresponding author
a) Author to whom correspondence should be addressed. Electronic mail: jgfaber@verizon.net
References
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Bacon G. E. (1975). Neutron Diffraction (Clarendon Press, Oxford), 3rd ed., pp. 140152.
Faber J. (2004) “ICDD's new PDF-4 organic database: search indexes, full pattern analysis and data mining,” Cry St. Rev. 10, 97107.
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Faber J., Crowder C., Blanton J., Kabekkodu S., Gourdon O., Blanton T., and Fawcett T. (2014). “New neutron diffraction data capability in the PDF-4+ 2014 relational database,” Adv. X-ray Anal. 58, 7789.
Hubbard C. R., Evans E. H., and Smith D. K. (1976). “The reference intensity ratio, I/I c for computer simulated powder patterns,” J. Appl. Crystallogr. 9, 169174. The literature citations in this reference are particularly extensive.
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Powder Diffraction
  • ISSN: 0885-7156
  • EISSN: 1945-7413
  • URL: /core/journals/powder-diffraction
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