Hostname: page-component-55f67697df-xlmdk Total loading time: 0 Render date: 2025-05-11T00:51:36.024Z Has data issue: false hasContentIssue false
  • English
  • Français

Chemical analysis by diffraction: the Powder Diffraction File™

Published online by Cambridge University Press:  20 June 2017

T. G. Fawcett ,
S. N. Kabekkodu ,
J. R. Blanton  and
T. N. Blanton
T. G. Fawcett
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania19073
S. N. Kabekkodu
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania19073
J. R. Blanton
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania19073
T. N. Blanton
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania19073
Get access Rights & Permissions [Opens in a new window]

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.

Keywords

Powder DiffractionPDFMaterial Identification
Type
Review Article
Information
Powder Diffraction , Volume 32 , Issue 2 , June 2017 , pp. 63 - 71
Copyright
Copyright © International Centre for Diffraction Data® 2017 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

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).Google Scholar
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, 183–189.Google Scholar
Faber, J. and Fawcett, T. G. (2002). “The powder diffraction file: present and future”, Acta Crystallogr. B: Struct. Sci. 58(3), 325–332.Google Scholar
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, 183–189.Google Scholar
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, 77–89.Google Scholar
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, 156–164.Google Scholar
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), 105–110.Google Scholar
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), 61–67.Google Scholar
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, 149–161.Google Scholar
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), 18–31.Google Scholar
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, 108–120.Google Scholar
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), 102–107.CrossRefGoogle Scholar
Hanawalt, J. D. (1986). “Manual search/match methods for powder diffraction in 1986,” Powder Diffr. 1(1), 7–13.Google Scholar
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, 457–512.Google Scholar
Hanawalt, J. D., Rinn, H. W., and Frevel, L. K. (1986). “Identification of crystalline materials,” Powder Diffr. 1(1), 2–6 (Portions reprinted from Hanawalt et al., 1938).Google Scholar
Hubbard, C. R. (2000). “ICDD Reinvented”, in Presented at the ICDD Workshop at EPDIC-7, Barcelona, Spain, 20 May, 2000.Google Scholar
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, 99–109.Google Scholar
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.Google Scholar
International Centre for Diffraction Data (2014b). Technical Bulletin, Search and Identify with Sieve/Sieve+, ICDD. Available for free download at www.icdd.com.Google Scholar
International Centre for Diffraction Data (2015). Technical Bulletin, Thermal Expansion, ICDD. Available for free download at www.icdd.com.Google Scholar
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.Google Scholar
Jenkins, R. and Smith, D. K. (1996). “The powder diffraction file: past present and future,” J. Res. Natl. Inst. Stand. Technol. 101, 3–20.Google Scholar
Jenkins, R. and Snyder, R. L. (1996). Introduction to X-ray Powder Diffractometry (John Wiley & Sons, New York).Google Scholar
Kabekkodu, S. N. and Fawcett, T. G. (2015). “Powder diffraction file: recent developments in quality control,” J. Res. Natl. Inst. Stand. Technol. (submitted).Google Scholar
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, 333–337.Google Scholar
Kaduk, J. A. (2009). “A Rietveld tutorial – mullite,” Powder Diffr. 24(4), 351–361.Google Scholar
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), 264–279.Google Scholar
Klug, H. P. and Alexander, L. E. (1974). X-ray Diffraction Procedures, 2nd ed. (Wiley Inter Science, John Wiley & Sons Ltd., New York).Google Scholar
Messick, J. (2012). “The history of the International Centre for Diffraction Data,” Powder Diffr. 27(1), 36–44.Google Scholar
O'Connor, B. H. and Li, D. Y. (1998). “Influence of refinement strategies on Rietveld phase composition determinations,” Adv. X-Ray Anal. 42, 204–211.Google Scholar
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, 305–312.Google Scholar
Petricek, V., Dusek, M., and Palatinus, L. (2014). “Crystallographic Computing System JANA2006: General features,” Z. Kristallogr. 229(5), 345–352. Doi: 10.1515/zkri-2014-1737.Google Scholar
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, 38–42.CrossRefGoogle Scholar
Scardi, P., Leoni, M., Lamas, D. G., and Cabanillas, E. D. (2005). “Grain size distribution of nanocrystalline systems”, Powder Diffr. 20(4), 353–358.Google Scholar
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), 270–277.Google Scholar
Scarlett, N. V. Y. and Madsen, I. C. (2001). “Accuracy in X-ray powder diffraction: a comparison of quantitative methods,” CPD Newslett. 26, 21–23.Google Scholar
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, 383–400.Google Scholar
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), 73–77.Google Scholar
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), 12–18.Google Scholar
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.Google Scholar