Skip to main content
SpringerLink
Log in

Reduction and Analysis of Two-Dimensional Diffraction Data Including Texture Analysis

  • Conference paper
  • First Online:
High-Pressure Crystallography

  • 2386 Accesses

Abstract

This chapter provides a commented list of references which the author considers useful for diffraction data analysis such as references relating to Rietveld analysis. In particular, references relating to the analysis of two-dimensional detector data such as image plates or CCDs are given. Literature dealing with texture analysis and interpretation as well as web links for software and online tutorials are also provided.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 169.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Notes

  1. 1.

    http://www.esrf.eu/computing/scientific/FIT2D/

  2. 2.

    http://www.ing.unitn.it/~maud/

  3. 3.

    http://www.datasqueezesoftware.com/,50/100USDacad./comm

  4. 4.

    http://www.ugr.es/~anava/xrd2dscan.htm/400/800Eurosacad./comm

  5. 5.

    International Tables for Crystallography, Springer; 5th revised ed. 2002. Corr. 2nd printing edition (March 31, 2002)

  6. 6.

    http://www.cryst.ehu.es/

  7. 7.

    http://www.fkf.mpg.de/cpd/html/body_newsletter.html

  8. 8.

    http://www.ccdc.cam.ac.uk/products/mercury/

  9. 9.

    http://ccp14.sims.nrc.ca/ and other mirrors

  10. 10.

    http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/

  11. 11.

    Peter Stephens

  12. 12.

    http://www.cristal.org/

  13. 13.

    Not to be confused with “preferred orientation correction”!

  14. 14.

    http://merkel.zoneo.net/RDX

References

  • Abrahams S.C., E. T. Keve, Normal probability plot analysis of error in measured and derived quantities and standard deviations. Acta Crystallogr. A, 27, 157–65 (1971).

    Article  ADS  Google Scholar 

  • Almer J., U. Lienert, R. L. Peng, C. Schlauer, M. Odén, Strain and texture analysis of coatings using high-energy x-rays, J. Appl. Phys., 94, 697 (2003).

    Article  ADS  Google Scholar 

  • Amemiya Y. Imaging plates for use with synchrotron radiation. J. Synchrotron Rad., 2, 13–21 (1995).

    Article  Google Scholar 

  • Balzar D., N. Audebrand, M. R. Daymond, A. Fitch, A. Hewat, J. I. Langford, A. Le Bail, D. Louër, O. Masson, C. N. McCowan, N. C. Popa, P.W. Stephens, B. H. Toby, Size–strain line-broadening analysis of the ceria round-robin sample, J. Appl. Cryst., 37, 911–924 (2004).

    Article  Google Scholar 

  • Burnley P. C, D. Zhang, Interpreting in situ x-ray diffraction data from high pressure deformation experiments using elastic. plastic self-consistent models: an example using quartz, J. Phys.: Condens. Matter, 20, 285201

    Article  Google Scholar 

  • Chall M., K. Knorr, L. Ehm, W. Depmeier, Estimating intensity errors of powder diffraction data from area detectors. High Press. Res., 17, 315–323 (2000).

    Article  ADS  Google Scholar 

  • Cox D. E., R. J. Papoular, Structure refinements with synchrotron data: R-factors, errors and significance tests, Mat. Sci. For., 228–231, 233–238 (1996).

    Google Scholar 

  • Cui J., Q. Huang, B. H. Toby, Magnetic structure refinement with neutron powder diffraction data using GSAS: a tutorial, Powder Diffract., 21, 71–79 (March 2006).

    Article  ADS  Google Scholar 

  • Graham W. Stinton, S. O. John, Evans: parametric Rietveld refinement, J. Appl. Cryst., 40, 87–95 (2007).

    Article  Google Scholar 

  • Hammersley A. P., et al., Calibration and correction of spatial distortions in 2D detector systems, Nucl. Instr. Meth., A346, 312–321 (1994)

    ADS  Google Scholar 

  • Hammersley A. P., et al., Calibration and correction of distortions in 2D detector systems, Rev. Sci. Instr., 66, 2729–2733 (1995)

    Article  ADS  Google Scholar 

  • He B. B., Introduction to two-dimensional X-ray diffraction, Powder Diffract., 18, 71–85 (2003).

    Article  ADS  Google Scholar 

  • Heuer M., The determination of site occupancies using a new strategy in Rietveld refinements, J. Appl. Cryst., 34, 271–279 (2001).

    Article  Google Scholar 

  • Ischia G., H.-R. Wenk, L. Lutterotti, F. Berberich, quantitative Rietveld texture analysis of zirconium from single synchrotron diffraction images, J. Appl. Cryst., 38, 377–380 (2005).

    Article  Google Scholar 

  • Kaduk J. A., Chemical reasonableness in Rietveld analysis; organics, Powder Diffract., 22, 74–82 (2007)

    Article  ADS  Google Scholar 

  • Kallend J. S., U. Kocks, A. D. Rollett, H. -R. Wenk, Operational texture analysis, Mater. Sci. Eng. A, 132, 1–11 (1991).

    Article  Google Scholar 

  • Kallend J. S., U. F. Kocks, A. D. Rollett, H. -R. Wenk, popLA – an integrated software system for texture analysis, Text. Microstruct., 14–18, 1203–1208 (1991).

    Article  Google Scholar 

  • Kocks U. F., C. N. Tomé, H. -R. Wenk, Texture and Anisotropy, Cambridge University Press, Cambridge (2008)

    Google Scholar 

  • Kuhs W. F.: Generalized atomic displacements in crystallographic structure analysis, Acta Cryst., A48, 80–98 (1992).

    Google Scholar 

  • Langford J. I., D. Louër, Powder diffraction, Rep. Prog. Phys. 59, 131–234 (1996).

    Article  ADS  Google Scholar 

  • Larson A. C., R.B. Von Dreele, General structure analysis system (GSAS), Los Alamos National Laboratory Report LAUR 86-748 (2004).

    Google Scholar 

  • Loveday J. S., et al, The effect of diffraction by the diamonds of a diamond-anvil cell on single-crystal sample intensities, J. Appl. Cryst., 23, 392–396 (1990).

    Article  Google Scholar 

  • Madsen I. C., Nicola V. Y. Scarlett, Lachlan M. D., Cranswick and Thaung Lwin, Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on Quantitative Phase Analysis: Samples 1a to 1h, J. Appl. Cryst., 34, 409–426, (2001).

    Article  Google Scholar 

  • Matthies S., J. Pehl, H. -R. Wenk, L. Lutterotti, S. C. Vogel, Quantitative texture analysis with the HIPPO neutron TOF diffractometer, J. Appl. Cryst., 38, 462–475 (2005).

    Article  Google Scholar 

  • Matthies S., S. Merkel, H. R. Wenk, R. J. Hemley, H. K. Mao, Effects of texture on the determination of elasticity of polycrystalline e-iron from diffraction measurements, Earth Planet. Sci. Lett., 194, 201–212 (2001).

    Article  ADS  Google Scholar 

  • Merkel S., The mantle deformed, Nature, 428, 812 (2004).

    Article  ADS  Google Scholar 

  • Merkel S., X-ray diffraction evaluation of stress in high pressure deformation experiments, J. Phys.: Condens. Matter, 18, S949–S962 (2006).

    Article  ADS  Google Scholar 

  • Merkel S., J. Shu, P. Gillet, H. K. Mao, R. J. Hemley, X-ray diffraction study of the single-crystal elastic moduli of ε-Fe up to 30 GPa, J. Geophys. Res., 110, B05201 (2005).

    Article  ADS  Google Scholar 

  • Merkel S., A. Kubo, L. Miyagi, S. Speziale, T. S. Duffy, H.K. Mao, H. -R. Wenk, Plastic deformation of MgGeO3 post-perovskite at lower mantle pressures, Science, 311, 644 (2006)

    Article  ADS  Google Scholar 

  • Merkel S., C. Tomé, H. R. Wenk, Modeling analysis of the influence of plasticity on high pressure deformation of hcp-Co, Phys. Rev. B, 79, 064110 (2009).

    Article  ADS  Google Scholar 

  • McCusker L. B., R. B. Von Dreele, D. E. Cox, D. Louer, P. Scardi, Rietveld refinement guidelines, J. Appl. Cryst., 32, 36–50 (1999).

    Article  Google Scholar 

  • Moy J. -P., et al., A novel technique for accurate intensity calibration of area x-ray detectors at almost arbitrary energy, J. Syn. Rad., 3, 1–5 (1996).

    Article  Google Scholar 

  • Okada M., H. Iwasaki, X-ray diamond anvil cell and Pseudo-Kossel line pattern, Phys. Stat. Sol. A, 58, 623–628 (1980).

    Article  ADS  Google Scholar 

  • Palosz B., E. Grzanka, S. Gierlotka, S. Stel(makh, R. Pielaszek, U. Bismayer, J. Neuefeind, H. -P. Weber, Th. Proffen, R. Von Dreele, W. Palosz, Analysis of short and long range atomic order in nanocrystalline diamonds with application of powder diffractometry, Z. Kristallogr., 217, 497–509 (2002).

    Article  Google Scholar 

  • Palosz B., E. Grzanka, C. Pantea, T. W. Zerda, Y. Wang, J. Gubicza, T. Ungár, Microstructure of nanocrystalline diamond powders studied by powder diffractometry, J. Appl. Phys., 97, 064316 (2005).

    Article  ADS  Google Scholar 

  • Rajiv P., B. Hinrichsen, R. Dinnebier, M. Jansen, M. Joswig, Automatic calibration of powder diffraction experiments using two-dimensional detectors, Powder Diffract., 22, 3 (2007), free software, available from the authors of this paper.

    Article  ADS  Google Scholar 

  • Rietveld H. M., A profile refinement method for nuclear and magnetic structures, J. Appl. Cryst., 2, 65 (1969).

    Article  Google Scholar 

  • Robinson, R. A., A. C. Lawson, A. C. Larson, R. B. Von Dreele, J. A. Goldstone, Rietveld refinement of magnetic structures from pulsed-neutron-source powder-diffraction data, Physica B, 213–214, 985–989 (1 Aug. 1995).

    Article  Google Scholar 

  • Toby B. H., R factors in Rietveld analysis: how good is good enough? Powder Diffract., 21(1), 67–70 (March 2006).

    Article  ADS  Google Scholar 

  • Toraya H., Estimation of statistical uncertainties in quantitative phase analysis using the Rietveld method and the whole-powder-pattern decomposition method, J. Appl. Cryst., 33, 1324–1328 (2000).

    Article  Google Scholar 

  • Ungár T., J. Gubicza, G. Ribárik, A. Borbély, Crystallite size distribution and dislocation structure determined by diffraction profile analysis: principles and practical application to cubic and hexagonal crystals, J. Appl. Cryst., 34, 298–310 (2001).

    Article  Google Scholar 

  • Vogel S., High-pressure and texture measurements with an imaging plate, Diplomarbeit am Institut für Geowissenschaften - Mineralogie - Christian-Albrechts-Universität zu Kiel (2001) (available upon request from sven@lanl.gov).

    Google Scholar 

  • Vogel S., L. Ehm, K. Knorr, G. Braun, Automated processing of 2D powder diffraction data, Adv. X-Ray Anal., 45, 31–33 (2002).

    Google Scholar 

  • Vogel S., K. Knorr, IUCr CPD Newsletter, 32, 23 (2005).

    Google Scholar 

  • Vogel S. C., H. Reiche, D.W. Brown, High pressure deformation study of zirconium, Powder Diffract., 22, 113 (2007).

    Article  ADS  Google Scholar 

  • Von Dreele R. B., Quantitative texture analysis by Rietveld refinement, J. Appl. Cryst., 30, 517–525 (1997).

    Article  Google Scholar 

  • Von Dreele R. B.J. Appl. Cryst. 40, 133–143 (2006)

    Article  Google Scholar 

  • Von Dreele R.B., Multipattern Rietveld refinement of protein powder data: an approach to higher resolution, J. Appl. Cryst., 40, 133–143 (2007).

    Article  Google Scholar 

  • Von Dreele R. B., J. D. Jorgensen, C. G. Windsor, Rietveld refinement with spallation neutron powder diffraction data, J. Appl. Cryst., 15, 581–589 (1982).

    Article  Google Scholar 

  • Wenk H-R (ed.) Neutron Scattering in Earth Sciences. Reviews in Mineralogy and Geochemistry 63 (2006), Mineralogical Society of America, Chantilly, VA. http://www.minsocam.org/MSA/Rim/Rim63.html (has lots of presentation for download).

    Google Scholar 

  • Wenk H. -R., G. Ischia, N. Nishiyama, Y. Wang, T. Uchida, Texture development and deformation mechanisms in ringwoodite, Phys. Earth Planet. Int., 152, 191–199 (2005).

    Article  ADS  Google Scholar 

  • Wenk H.-R., S. Matthies, J. Donovan, D. Chateigner. BEARTEX: a Windows-based program system for quantitative texture analysis, J. Appl. Cryst., 31, 262–269 (1998).

    Article  Google Scholar 

  • Williams A, G. H. Kwei, R. B. Von Dreele, A. C. Larson, I. D. Raistrick, D. L. Bish, Joint X-ray and neutron refinement of the structure of superconducting YBa2Cu3O7-x: precision structure, anisotropic thermal parameters, strain, and cation disorder, Phys. Rev. B, 37(13), 7960–7962 (1988).

    Article  ADS  Google Scholar 

  • Willis, B. T. M., A. W. Pryor, Thermal Vibrations in Crystallography, Cambridge University Press, London (1975).

    Google Scholar 

  • Young R. A. (ed.), The Rietveld Method (International Union of Crystallography Monographs on Crystallography 5). Oxford University Press, Oxford; new edition (February 21, 1995).

    Google Scholar 

Download references

Acknowledgments

I am indebted to a large number of people who contributed in one way or another to this work. In alphabetical sequence, I specifically wish to thank Davor Balzar, Joel Bernier, Lars Ehm, Karsten Knorr, Luca Lutterotti, Sébastien Merkel, Bob Von Dreele, and Rudy Wenk. Finally, I wish to thank the organizers of the high pressure crystallography school 2009 in Erice, Italy, for inviting me and stimulating this work.

Author information

Authors and Affiliations

  1. LANSCE, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Sven C. Vogel

Authors
  1. Sven C. Vogel
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Sven C. Vogel .

Editor information

Editors and Affiliations

  1. , Institute of Solid State Chemistry and M, Novosibirsk State University, Kutateladze 18, Novosibirsk, 630128, Russian Federation

    Elena Boldyreva

  2. , CARS, Argonne National Laboratory, Build, University of Chicago, 9700 South Cass Ave., Argonne, 60439, USA

    Przemyslaw Dera

Rights and permissions

Reprints and permissions

Copyright information

© 2010 Springer Science+Business Media B.V.

About this paper

Cite this paper

Vogel, S.C. (2010). Reduction and Analysis of Two-Dimensional Diffraction Data Including Texture Analysis. In: Boldyreva, E., Dera, P. (eds) High-Pressure Crystallography. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-9258-8_11

Download citation

Publish with us

Policies and ethics

Search

Navigation