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Abstract

A Fortran 77 computer program is described which allows the simulation of energy dispersive X-ray and synchrotron powder diffraction diagrams. The input consists of structural data (space group, unit cell dimensions, atomic positional and displacement parameters) and information on the experimental conditions (chosen Bragg angle type of X-ray tube and applied voltage or operating power of synchrotron radiation source). The output consists of the normalized intensities of the diffraction lines, listed by increasing energy (in keV), and of an optional intensity- energy plot. The intensities are calculated with due consideration of the wave-length dependence of both the anomalous dispersion and the absorption coefficients. For a better agreement between observed and calculated spectra provision is made to optionally superimpose, on the calculated diffraction line spectrum, all additional lines such as fluorescence and emission lines and escape peaks. The different effects which have been considered in the simulation are discussed in some detail. A sample calculation of the energy dispersive powder diffraction pattern of UPt-3 (Ni-3Sn structure type) is given. Warning: The user of ENDIX should be aware that for a successful application it is necessary to adapt the program to correspond to the actual experimental conditions. Even then, due to the only approximately known values of certain functions, the agreement between observed and calculated intensities will not be as good as for angle dispersive diffraction methods.

Additional information

Authors: PARTHE E UNIVERSITE DE GENEVE (SWITZERLAND) HOVESTREYDT E UNIVERSITAET KARLSRUHE (GERMANY) BENEDICT U JRC - KARLSRUHE ESTAB. (GERMANY) , UNIVERSITE DE GENEVE (SWITZERLAND);UNIVERSITAET KARLSRUHE (GERMANY);JRC - KARLSRUHE ESTAB. (GERMANY)
Bibliographic Reference: EUR 10874 EN (1987) FS, 52 P., BFR 200, EUROFFICE, LUXEMBOURG, POB 1003
Availability: Can be ordered online
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