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Advances in the Computer Indexing of Powder Patterns

Published online by Cambridge University Press:  06 March 2019

Gordon S. Smith
Gordon S. Smith*
Affiliation:
Chemistry and Materials Science Department, Lawrence Livermore Laboratory, University of California, Livermore, California 94550
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Abstract

Indexing of powder-diffraction patterns by computer techniques has advanced to the state that it is now often possible to determine unit-cell dimensions and crystal system for an unknown material solely from its powder-diffraction data. This indexing is fully automated, proceeding directly from positions of observed diffraction lines as input, with decision-making steps being made by a computer. Ease of indexing depends on quality of data (accuracy and completeness), volume of the unit cell, and symmetry of the crystal system. In general, a powder pattern of a triclinic compound with a large unit cell requires a more accurate and complete data-set for successful indexing than does a cubic material having a small unit cell. Fortunately, data from a well-aligned diffractometer or Guinier camera ordinarily suffices for computer indexing. Because of systematic errors in the low-lying diffraction lines, data from the Debye-Scherrer technique usually are not adequate for computer indexing (except for the simpler cases). A brief review of the strategies/algorithms of some of the computer indexing codes now available is given. Criteria for assessing the reliability of a particular computer- assisted indexing are discussed. Finally, attention is directed toward future developments such as by automating the collection of powder- diffraction data, analyzing data by computer data processing, and increasing the speed and reliability of computer indexing.

Type
Use of Computers in Powder Diffraction
Information
Advances in X-Ray Analysis , Volume 23: Twenty-Eighth Annual Conference on Applications of X-ray Analysis, July 30 - August 3, 1979 , 1979 , pp. 295 - 303
Copyright
Copyright © International Centre for Diffraction Data 1979

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References

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