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Chemical analysis by diffraction: the Powder Diffraction File™

  • T. G. Fawcett (a1), S. N. Kabekkodu (a1), J. R. Blanton (a1) and T. N. Blanton (a1)

Abstract

As we celebrate the 75th anniversary of the Powder Diffraction File, the PDF® is still a method for chemical and material analyses. The database and embedded software are designed to solve a range of solid-state material analysis problems that includes phase identification, quantitative analysis, crystallinity, and crystallite size measurements. A versatile platform allows users to interpret X-ray, electron, neutron, or synchrotron diffraction patterns for their analyses. Over several decades as diffraction hardware and software continued to improve, the International Centre for Diffraction Data continues to improve the methods and the PDF database, offering unprecedented analysis capabilities to the modern user.

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Calvert, L. D., Flippen-Anderson, J. L., Hubbard, C. R., Johnson, Q. C., Lenhert, P. G., Nichols, M. C., Parrish, W., Smith, D. K., Smith, G. S., Synder, R. L., and Young, R. A. (1980). “Standards for the Publication of Powder Patterns: The American Crystallographic Association Subcommittee's Final Report”, National Bureau of Standards Special Publication 567, in Proc. Symp. on Accuracy in Powder Diffraction Held at NBS, Gaithersburg, MD, June 11–15, 1979 (Issued February 1980).
Faber, J. and Blanton, J. (2008). “Full pattern comparisons of experimental and calculated powder patterns using the integral index method in PDF-4+,” Adv. X-ray Anal. 51, 183189.
Faber, J. and Fawcett, T. G. (2002). “The powder diffraction file: present and future”, Acta Crystallogr. B: Struct. Sci. 58(3), 325332.
Faber, J., Weth, C. A., and Bridge, J. (2004). “A plug-in program to perform Hanawalt or Fink search-indexing using organics entries in the ICDD PDF-4/Organics 2003 database,” Adv. X-ray Anal. 51, 183189.
Faber, J., Crowder, C. E., Blanton, J., Kabekkodu, S., Gourdon, O., Blanton, T., and Fawcett, T. G. (2015). “New neutron diffraction data capability in the PDF-4, 2014 relational database,” Adv. X-ray Anal. 58, 7789.
Fawcett, T. G., Kabbekodu, S. N., Faber, J., Needham, F., and McClune, F. (2004). “Evaluating experimental methods and techniques in X-ray diffraction using 280,000 data sets in the Powder Diffraction File”, Adv. X-ray Anal. 47, 156164.
Fawcett, T. G., Faber, J., Needham, F., Kabekkodu, S. N., Hubbard, C. R., and Kaduk, J. A. (2006). ” Developments in formulation analyses by powder diffraction analysis,” Powder Diffr. 21(2), 105110.
Fawcett, T. G., Needham, F., Faber, J., and Crowder, C. E. (2010). “International Centre for Diffraction Data round robin on quantitative Rietveld phase analysis of pharmaceuticals,” Powder Diffr. 25(1), 6167.
Fawcett, T. G., Crowder, C. E., Kabekkodu, S. N., and Kaduk, J. A. (2011). “Improved material identification methods through targeted data mining,” Adv. X-ray Anal. 54, 149161.
Fawcett, T. G., Crowder, C. E., Kabekkodu, S. N., Needham, F., Kaduk, J. A., Blanton, T. N., Petkov, V., Bucher, E., and Shpanchenko, R. (2013). “Reference materials for the study of polymorphism and crystallinity in cellulosics,” Powder Diffr. 28(1), 1831.
Fawcett, T. G., Kabekkodu, S. N., Blanton, J. R., Crowder, C. E., and Blanton, T. N. (2015). “Simulation tools and references for the analysis of nanomaterials,” Adv. X-ray Anal. 58, 108120.
Gates, S. D., Blanton, T. N., and Fawcett, T. G. (2014). “A new” chain” of events: polymers in the powder diffraction file™ (PDF®),” Powder Diffr. 29(2), 102107.
Hanawalt, J. D. (1986). “Manual search/match methods for powder diffraction in 1986,” Powder Diffr. 1(1), 713.
Hanawalt, J. D., Rinn, H. W., and Frevel, L. K. (1938). “Chemical analysis by X-ray diffraction: classification and use of X-ray diffraction patterns,” Ind. Eng. Chem., Anal. Ed. 10, 457512.
Hanawalt, J. D., Rinn, H. W., and Frevel, L. K. (1986). “Identification of crystalline materials,” Powder Diffr. 1(1), 26 (Portions reprinted from Hanawalt et al., 1938).
Hubbard, C. R. (2000). “ICDD Reinvented”, in Presented at the ICDD Workshop at EPDIC-7, Barcelona, Spain, 20 May, 2000.
Hubbard, C. R., Stalick, J. K., and Mighell, A. D. (1980). “NBS*AIDS80: a Fortran program to evaluate crystallographic data,” Adv. X-ray Anal. 24, 99109.
International Centre for Diffraction Data (2014a). Technical Bulletin, PDF-4/Organics, ICDD. Nano material examples for apatite and Lipitor given in the case histories. Available for free download at www.icdd.com.
International Centre for Diffraction Data (2014b). Technical Bulletin, Search and Identify with Sieve/Sieve+, ICDD. Available for free download at www.icdd.com.
International Centre for Diffraction Data (2015). Technical Bulletin, Thermal Expansion, ICDD. Available for free download at www.icdd.com.
International Centre for Diffraction Data (2017). Technical Bulletin, Modulated and Composite Structures, exploring modulated and composite structures in the Powder Diffraction File™, ICDD. Available for free download at www.icdd.com.
Jenkins, R. and Smith, D. K. (1996). “The powder diffraction file: past present and future,” J. Res. Natl. Inst. Stand. Technol. 101, 320.
Jenkins, R. and Snyder, R. L. (1996). Introduction to X-ray Powder Diffractometry (John Wiley & Sons, New York).
Kabekkodu, S. N. and Fawcett, T. G. (2015). “Powder diffraction file: recent developments in quality control,” J. Res. Natl. Inst. Stand. Technol. (submitted).
Kabekkodu, S. N., Faber, J., and Fawcett, T. G. (2002). “New powder diffraction file (PDF-4) in relational database format: advantages and data-mining capabilities,” Acta Crystallogr. B58, 333337.
Kaduk, J. A. (2009). “A Rietveld tutorial – mullite,” Powder Diffr. 24(4), 351361.
Kaduk, J. A., Crowder, C. E., Zhong, K., Fawcett, T. G., and Suchomel, M. R. (2014). “Crystal structure of dusteride (Avodart), C27H20F6N2O2 ,” Powder Diffr. 29(3), 264279.
Klug, H. P. and Alexander, L. E. (1974). X-ray Diffraction Procedures, 2nd ed. (Wiley Inter Science, John Wiley & Sons Ltd., New York).
Messick, J. (2012). “The history of the International Centre for Diffraction Data,” Powder Diffr. 27(1), 3644.
O'Connor, B. H. and Li, D. Y. (1998). “Influence of refinement strategies on Rietveld phase composition determinations,” Adv. X-Ray Anal. 42, 204211.
O'Connor, B. H. and Li, D. Y. (2000). “Attaining 1% accuracy in absolute phase composition levels by Rietveld analysis,” Adv. X-Ray Anal. 43, 305312.
Petricek, V., Dusek, M., and Palatinus, L. (2014). “Crystallographic Computing System JANA2006: General features,” Z. Kristallogr. 229(5), 345352. Doi: 10.1515/zkri-2014-1737.
Reid, J., Crane, D., Blanton, J., Crowder, C., Kabekkodu, S., and Fawcett, T. (2011). “Tools for electron diffraction pattern simulation for the Powder Diffraction File,” Microsc. Today, January, 19, 3842.
Scardi, P., Leoni, M., Lamas, D. G., and Cabanillas, E. D. (2005). “Grain size distribution of nanocrystalline systems”, Powder Diffr. 20(4), 353358.
Scardi, P., Leoni, M., and Faber, J. (2006). “diffraction line profile from a disperse system: a simple alternative to voigtian profiles,” Powder Diffr. 21(4), 270277.
Scarlett, N. V. Y. and Madsen, I. C. (2001). “Accuracy in X-ray powder diffraction: a comparison of quantitative methods,” CPD Newslett. 26, 2123.
Scarlett, N. V. Y., Madsen, I. C., Cranswick, L. M. D., Lwin, T., Grouleau, E., Stephenson, G., Aylmore, M., and Agron-Olshina, N. (2002). “Outcomes of the international union of crystallography commission on powder diffraction round robin on quantitative phase analysis, samples 2, 3, 4, synthetic bauxite, natural granodiorite and pharmaceuticals,” J. Appl. Crystallogr. 35, 383400.
Smith, D. K., Johnson, G.G., Scheible, A., Wims, A., Johnson, J. L., and Ullman, G. (1987). “Quantitative X-ray powder diffraction method using the full diffraction pattern,” Powder Diffr. 2(2), 7377.
Wong-Ng, W., Hubbard, C. R., Stalick, J. K., and Evans, E. H. (1988). “Computerization of the ICDD powder diffraction database. Critical review of sets 1–32,” Powder Diffr. 3(1), 1218.
Wong-Ng, W., McMurdie, H. F., Hubbard, C. R., and Mighell, A. D. (2002). “JCPDS-ICDD Research Associateship (Cooperative program with NBS/NIST”, Crystallogr. NIST, Special Centennial Issue, J. Res. National Inst. Stand. Technol. 106(6), 1013.

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Chemical analysis by diffraction: the Powder Diffraction File™

  • T. G. Fawcett (a1), S. N. Kabekkodu (a1), J. R. Blanton (a1) and T. N. Blanton (a1)

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