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Computerized Multi Phase X-Ray Powder-Diffraction Identification System

Published online by Cambridge University Press:  06 March 2019

G. G. Johnson Jr.  and
V. Vand
G. G. Johnson Jr.
Affiliation:
Materials Research Laboratory The Pennsylvania State University University Park, Pennsylvania
V. Vand
Affiliation:
Materials Research Laboratory The Pennsylvania State University University Park, Pennsylvania
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Abstract

A computer search system utilising the Powder Diffraction File compiled by the Joint Committee on Powder Diffraction Standards, originally developed for an IBM 7074 in FORTRAN II and reported at the Pittsburgh (1966) conference, has beer. revised and extended to run on IBM 360/50. The system is now written in FORTRAN IV. This search system, which uses all the lines of the reference patterns, has successfully identified up to six standard reference patterns from a multiphase unknown X-ray diffraction pattern in less than 2 min running time. No chemical information is necessary for the system to run. In the revised program, the chemical composition of the patterns is now available from the magnetic tapes in immediate conjunction with the printout of the “most likely” components of the mixture. However, this chemical information is not used by the program itself in the search procedure since, if the unknown pattern is absent from the file, it is helpful to know those compounds which are isostructural with the unknown pattern. With the immediate use of chemical information, these patterns would be eliminated. An estimation of the relative concentration of each of the components, based on absolute intensities, is also calculated by the program. This identification system has been run on experimental data both of the Guinier type and of a less reliable type, with the present Powder Diffraction File on the search tape. Although the number of false matches was increased with the poorer quality of input data, the programs yielded excellent results for both single- and multiple-phase patterns even with poor data and the absence of any chemical information. A series of results from the Materials Research Laboratory of The Pennsylvania State University, illustrating the system in operation with increasingly difficult mixtures, will be given. With such a system in operation at such a small cost, the diffractionist can concentrate on the results and meaning of the identification rather than on the method of identification itself.

Type
Research Article
Information
Advances in X-Ray Analysis , Volume 11: Sixteenth Annual Conference on Applications of X-ray Analysis, August 9-11, 1967 , 1967 , pp. 376 - 384
Copyright
Copyright © International Centre for Diffraction Data 1967

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References

1. Johnson, G. G. Jr., and Vand, V., Twenty-fourth Pittsburgh Diffraction Conference, Paper No. B-1, 1966.Google Scholar
2. Johnson, G. G. Jr., and Vand, V., “A Computerized Powder Diffraction Identification System,” Ittd. Eng. Chem. 59: 18, 1967.Google Scholar
3. Johnson, G. G. Jr., and Vand, V., “FORTRAN IV Programs for the Identification of Multiphase Unknown Powder Diffraction Patterns Using the Joint Committee Powder Diffraction File,” ASTM (35 pp.), 1967.Google Scholar
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