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A FORTRAN PROGRAM FOR CALCULATING X-RAY POWDER DIFFRACTION PATTERNS

Author
Smith, D. K.
Published
United States : [publisher not identified], 1963.
[Oak Ridge, Tennessee] : [U.S. Atomic Energy Commission], 1963.
Physical Description
microfiche : negative ; 8 x 13 cm

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Summary
A computer program was written in FORTRAN to calculate the positions and intensities of x-ray-diffraction maxima that would be expected from a randomly oriented powder sample. The input data are essentially identical to the input used in the Busing, Martin, and Levy (1962) FORTRAN least-squares refinement program. A few additional input cards are required which define the desired limits of the power pattern, the Laue symmetry group, special space group extinctions, and the values necessary for the absorption correction. The program uses the Laue symmetry group of the crystal as a guide and generates all nonredundant Miller indices. Reflections not allowed by the space group are eliminated and the dspacings for the remaining reflections are calculated. The indices are then ordered on their d-values, and the structure factors are calculated. The structure factors are converted to powder intensities by squaring and applying corrections for thermal motion, multiplicity, Lorentz- polarization effects, and absorption. (auth)
Report Numbers
UCRL-7196
Other Subject(s)
Collection
U.S. Atomic Energy Commission depository collection.
Note
DOE contract number: W-7405-ENG-48
NSA number: NSA-17-025677
OSTI Identifier 4695840
Research organization: California. Univ., Livermore. Lawrence Radiation Lab.
View MARC record | catkey: 42518210