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Computer Simulation of Powder Patterns

  • W. Parrish (a1), T. C. Huang (a1) and G. L. Ayers (a1)


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.



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1. Huang, T. C. and Parrish, W., A Combined Derivative Method for Peak Search Analysis, Adv. X-Ray Anal. 27 (1984).
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),
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).
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).
5. Smith, D. K. and Nichols, M. C., A Fortran IV Program for Calculating X-Ray Powder Diffraction Patterns-Version 9 /10 (1980).
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).


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