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Manuscript Title: XRLINE, a program to evaluate the crystallite size of supported metal catalysts by single x-ray profile Fourier analysis.
Authors: N. Aldea, E. Indrea
Program title: XRLINE
Catalogue identifier: ABLL_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 60(1990)155
Programming language: Fortran.
Computer: CORAL 4030.
Operating system: RSX-11M.
RAM: 60K words
Word size: 16
Peripherals: disc.
Keywords: Crystallography, Fourier analysis, X-ray diffraction, Solid state, Catalysts, Particle size, Microstrains, Stacking fault probability.
Classification: 8.

Subprograms used:
Cat Id Title Reference
ACUF_v2_0 EXAFS 11,21,31,41,51,61 CPC 51(1988)451

Revision history:
Type Tit le Reference
correction 000A CORRECTION 19/12/90 See below

Nature of problem:
The analysis of the broadening of the diffraction line in the X-Ray powder pattern is a valuable technique for the investigations of structure and properties of crystalline materials. The broadening of powder reflections of metal catalysts is normally caused by small size crystallites and by distorsions within the crystallites as consequence of the dislocation configurations. In addition, the experimental diffraction geometry contributes to the line broadening. Structural informations obtainable by single X-Ray profile Fourier analysis consists of effective particle size, microstrains, particle distribution function and stacking fault probability. The present program analyzes the diffraction profiles of supported metal catalysts, polycrystalline metals, powders prepared by chemical processes, polycrystalline films obtained by chemical or vapor deposition which may contain large amounts of faults and high internal stresses.

Solution method:
The smoothed and the interpolation procedure of the line profiles of X-ray diffraction is done by 3rd order piecewise polynomial defined by five equidistant points {-2,2} or by cubic splines in the least squares sense. The numerical integration was performed by successive five points formula. Fredholm integral equation of the first kind was solved by Stokes method. The first and second derivative of the strain- corrected Fourier coefficients were carried out by means of cubic splines functions.

Running time:
The time for two samples test case is 5 min.

CORRECTION SUMMARY
Manuscript Title: XRLINE: a program to evaluate the crystallite size of supported metal catalysts by single x-ray profile Fourier analysis. (C.P.C. 60(1990)155).
Authors: N. Aldea, E. Indrea
Program title: 000A CORRECTION 19/12/90
Catalogue identifier: ABLL_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 64(1991)343
Classification: 8.