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Accuracy in Angle and Intensity Measurements in X-Ray Powder Diffraction

  • Robert L. Snyder (a1)


The advent of computer automation and profile fitting techniques in powder diffraction., along with a general solution to the problem of preferred orientation, has opened a series of new horizons for this method. The new levels of accuracy attainable have brought us to the threshold of routine reliable qualitative phase identification, high precision quantitative analysis and the ability to perform crystal structure analysis on some of the most important technological materials. It has been primarily the question of accuracy which has held up these developments until now.



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1. JCPDS International Center for Diffraction Data, 1601 Park Lane, Swarthmore, PA 19081.
2. Snyder, R. L., Johnson, Q. C., Kahara, E., Smith, G. S. and Nichols, M. C., “An Analysis of the Powder Diffraction File,” Lawrence Livermore Laboratory (UCRL-52505), 61 pages (June 1978).
3. Hubbard, C. R., Stalick, J. K. and Mighell, A. D., “NBS*AIDS80:A FORTRAN Program to Evaluate Crystallographic Data,’’ Adv. X-ray Anal. 24, 99109 (1981).
4. Frevel, L.K. and Adams, C. E., “Quantitative Comparison of Powder Diffraction Patterns,” Anal. Chem. 40 [8] 13351340 (1968).
5. Smith, S. T., Snyder, R. L. and Brownell, W. E., “Minimization Preferred Orientation in Powders by Spray Drying”, Adv. X-ray Anal., 22, 7788 (1979).
6. McCarthy, G. J., Gehringer, R. C., Smith, D. K., Pfoertsch, D. E. and Kobel, R. L., “Internal Standards for Quantitative X∼ray Phase Analyses:Crystallinlty and Solid Solution,” Adv. X-ray Anal. 24, 253–2 (1981).
7. Cline, J. and Snyder, R. L., “The Dramatic Effect of Crystallite Size on X-ray Intensities,” Adv. X-ray Anal., this volume.
8. DeWolff, P. M., “A Simplified Criterion for the Reliability of Powder Pattern Indexing,” J. Appl. Cryst. 1, 108 (1968)
9. Smith, G. S. and Snyder, R. L., “FN:A Criterion for Rating Powder Diffraction Patterns and Evaluating the Reliability of Powder Pattern Indexing,” J. Appl. Cryst., 12, 6065 (1979).
10. 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., Snyder, R. L. and Young, R. A., “Standards for the Publication of Powder Patterns:The American Crystallographic Association Subcommittee Final Report,” Accuracy in Powder Diffraction, National Bureau of Standards Special Publication 567, p. 513536 (1980).
11. Jenkins, R., “Quantitative Analysis with the Automatic Powder Diffractometer,” Norelco Rep. 22 [1] 712 (1975).
12. Mallory, C. L. and Snyder, R. L., “The Alfred University X-ray Powder Diffraction Automation System,” N.Y.S. College of Ceramics Technical Publication No. 144, 172 pages (1979).
13. Goehner, R. P. and Hatfield, W. T., “PEAKSEARCH:A Program to Find Diffraction Peaks,” private communication (1981).
14. Snyder, R. L., Hubbard, C. R. and Panaglotopoulos, N. C., “Auto:A Real Time Diffractometer Control System,“ National Bureau of Standards Publication HBSIR 81-2229, 102 pages (1981).
15. Sonneveld, E. J. and Visser, J. W., “Automatic Collection of Powder Data from Photographs,” J. Appl. Cryst., [1] (1975).
16. Segmuller, A. and Cole, H., “Procedures to Run an Automated Micro—densitometer on a Shared Computer System,” Adv. X-ray Anal., JL4 338–2 (1970).
17. Huang, T. C. and Parrish, W., “Accurate and Rapid Reduction of Experimental X-ray Data,” Appl. Phys. Lett., 27 [31] 123–4 (1975).
18. Goehner, R., “Background Subtract Subroutine for Spectral Data,” Anal. Chem., 50 [8] 1223–4 (1978).
19. Mallory, C. L. and Snyder, R. L., “Threshold Level Determination from Digital X-ray Powder Diffraction Patterns,“ Accuracy in Powder Diffraction, National Bureau of Standards Special Publication 567, p. 93 (1980).
20. Rex, R. W., “Numerical Control X-ray Powder Dlffractometry,” Adv. X-ray Anal., 366–73 (1966).
21. Kane, W. T. and Fisher, G. R., “Conditioning of Powder Diffractometer Data Using Fourier Digital Filtering Techniques,” Abstract D5, Am. Cyrst. Assoc. Meeting, University of Hawaii, Honolulu, Hawaii, March 28, 1979.
22. Savitzky, A. and Golay, M., “Smoothing and Differentiation of Data by Simplified Least Squares Procedures,” Anal. Chem., 36 [8] 1627–39 (1964).
23. Gangulee, A., “Separation of the a.-a. Doublet in X-ray Diffraction Profiles,” J. Appl. Crystallogr., 3 272–7 (1970).
24. Rachinger, W. A., “A Correction for the 112 Doublet in the Measurement of Widths of X-ray Diffraction Lines,” J. Sci. Instrum., 25 [7] 254–5 (1948).
25. Ladell, J., Zagofsky, A. and Pearlman, S., “CuK Elimination Algorithm, J. Appl. Cyrstallogr., 8 499–2 (1970).
26. Jobst, B. A. and Gobel, H. E., “IDENT-A Versitile Microfile-based System for Fast Interactive XRPD Analysis,” 25, 273–2 (1982).
27. Mallory, C. L. and Snyder, R. L., “The Control and Processing of Data from an Automated X-ray Powder Diffractometer,“ Adv. X-ray Anal., 22, 121–2 (1979).
28. Snyder, R. L., Hubbard, C. R. and Panaglotopoulos, N. C., “A Second Generation Automated Powder Diffractometer Control System,” Adv. X-ray Anal. 25, 245–2 (1982).
29. Brown, A. and Edmonds, J. W., “The Fitting of Powder Diffraction Profiles to an Analytical Expression and the Influence of Line Broadening Factors,” Adv. X-ray Anal., 23, 361–2 (1980).
30. Parrish, W. and Huang, T. C., “Accuracy of the Profile Fitting Method for X-ray Polycrystalllne Diffraction,” in Accuracy in Powder Diffraction, NBS Special Pub. 567, 95110 (1980).
31. Howard, S. A. and Snyder, R. L., “An Evaluation of Some Profile Models and the Optimization Procedures Used in Profile Fitting,” Adv. X-ray Anal., this volume.
32. Gobel, H. E., “The Use and Accuracy of Continuously Scanning Position Sensitive Detector Bata in X-ray Powder Diffraction,“ Adv. X-ray Anal., 24, 123–2 (1981).
33. Visser, J. W., private communication (1981).
34. Gobel, H. E., “A Guinier Diffractometer with a Scanning Position Sensitive Detector,” Adv. X-ray Anal., 25, 315–2 (1982),
35. Bliss, M., “The Application of X-ray Powder Diffraction to Micro-phase Analysis,” N.Y.S. College of Ceramics, Senior Thesis (1981).
36. Snyder, R. L. F. “A Hanawalt Type Phase Identification Procedure for a Minicomputer,” Adv. X-ray Anal. 24, 8390 (1981).
37. Snyder, R. L. and Hubbard, C. R., “NBS*QUANT82:A System for Quantitative Analysis by Automated X—ray Powder Diffraction,“ NBS Special Publication, in press, (1982).
38. Young, R. A. and Wiles, D. B., “Application of the Rietveld Method for Structure Refinement with Powder Diffraction Data,” Adv. X-ray Anal. 24, 123 (1981).


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