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Computer Simulation of Powder Patterns

Published online by Cambridge University Press:  06 March 2019

W. Parrish ,
T. C. Huang  and
G. L. Ayers
W. Parrish
Affiliation:
IBM Research Laboratory, 5600 Cottle Road, San Jose, CA. 95193
T. C. Huang
Affiliation:
IBM Research Laboratory, 5600 Cottle Road, San Jose, CA. 95193
G. L. Ayers
Affiliation:
IBM Research Laboratory, 5600 Cottle Road, San Jose, CA. 95193
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Abstract

A method for computer simulation of X-ray powder diffraction patterns which are identical to those obtained experimentally is described. The calculated pattern is generated directly from the d's (or 2θs) and intensities of the phase(s) and is based on a profile fitting algorithm which uses the instrument function to form the profile shapes at all reflection angles. Examples of simulated patterns of mixtures, line broadening, linear and amorphous backgrounds, and counting noise are given.

Type
I. J. D. Hanawalt Award Session on Search/Match Methods
Information
Advances in X-Ray Analysis , Volume 27: Thirty-Second Annual Conference on Applications of X-ray Analysis, August 1-5, 1983 , 1983 , pp. 75 - 80
Copyright
Copyright © International Centre for Diffraction Data 1983

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References

1. Huang, T. C. and Parrish, W., A Combined Derivative Method for Peak Search Analysis, Adv. X-Ray Anal. 27 (1984).Google Scholar
2. Smith, D. K., Zolensky, M. E. and Nichols, M. C., Powder Pattern Simulation, Models for Testing Computer Algorithms, Abstracts for the 31st Annual Denver X-Ray Conference, p. 19 (1982),Google Scholar
3. Parrish, W., Ayers, G. L. and Huang, T. C., A Versatile Minicomputer X-Ray Search/Match System, Adv. X-Ray Anal. 25:221 (1982).Google Scholar
4. Jenkins, R. and Hubbard, C. R., A Preliminary Report on the Design and Results of the Second Round Robin to Evaluate Search/Match Methods for Qualitative Powder Diffractometry, Adv. X-Ray Anal. 22:133 (1979).Google Scholar
5. Smith, D. K. and Nichols, M. C., A Fortran IV Program for Calculating X-Ray Powder Diffraction Patterns-Version 9 /10 (1980).Google Scholar
6. Parrish, W. and Huang, T. C., Accuracy of the Profile Fitting Method for X-Ray polycrystalline Diffractometry, Symp. on Accuracy in Powder Diffraction, NBS Spec. Pub. 457:95 (1980).Google Scholar