Hostname: page-component-7479d7b7d-wxhwt Total loading time: 0 Render date: 2024-07-11T04:24:55.194Z Has data issue: false hasContentIssue false

Computer Automation of X-Ray Powder Diffraction

Published online by Cambridge University Press:  06 March 2019

J.S. Lindsey
Affiliation:
Central Laboratory, Dow Chemical U.S.A. Freeport, Texas 77541
C.P. Christenson
Affiliation:
Central Laboratory, Dow Chemical U.S.A. Freeport, Texas 77541
W.W. Henslee
Affiliation:
Central Laboratory, Dow Chemical U.S.A. Freeport, Texas 77541
Get access

Abstract

The interfacing of a Hewlett-Packard 9825 calculator to an Enraf-Nonius microdensitometer and a Philips powder diffractometer provides automated data collection and manipulation on a routine basis. Data is acquired and stored on a floppy disk; background corrections are made; diffraction peak maxima are found, normalized and plotted; a table of approximate d-spacing (±0.0lÅ) is printed. The analyst designates the internal standard peaks. Corrected d-spacings are then computed, tabulated and printed above the appropriate peak. An accurate d-spacing scale is drawn on the plot. The total time for a scan is approximately twenty minutes with only about five minutes of operator time required. The program is conversational and requires little prior knowledge of the software by the operator. Data interpretation is further aided by supporting programs to calculate patterns from literature, determine lattice constants for observed phases, help index patterns, deconvolute overlapping peaks, carry out crystalline size determinations and perform search/match procedures. Such supporting programs are possible because, even though the system can be used in a “dedicated” manner, it is still a stand-alone computer. Thus, the desired degree of automation in data collection has been obtained without sacrificing flexibility.

Type
Research Article
Copyright
Copyright © International Centre for Diffraction Data 1978

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.)

References

1. Savitsky, A., Golay, M., ‘'Smoothing and Differentiation of Data by Simplified Least Squares Procedures”, Analytical Chemistry, 36, No. 8, 1627-1639 (July|1964).Google Scholar
2. Davis, R. E., University of Texas at Austin, private communi-cation (1977).Google Scholar
3. Herang, T. C. and Parrish, W., “Qualitative Analysis of Compli-cated Mixtures by Profile Fitting X-Ray Diffractorieter Patterns”, Advances in X-Ray Analysis, Vol. 21 (1977).Google Scholar
4. Brown, A. and Rosdahl, O., “X-Ray Characterization of Non-Equilibrium Solid Solutions”, Atomic Energy Commission of Sweden, Report AE-507 (1975).Google Scholar
5. Kelly, M. A., Surface Science Laboratories, Palo Alto, CA., private communication (1977).Google Scholar