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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_0Distribution 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_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 64(1991)343 | ||

Classification: 8. |

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