A FORTRAN PROGRAM FOR CALCULATING X-RAY POWDER DIFFRACTION PATTERNS

Technical Report · Mon Apr 01 04:00:00 EST 1963

OSTI ID:4695840

Smith, D K

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)

• Research Organization: California. Univ., Livermore. Lawrence Radiation Lab.
• DOE Contract Number: W-7405-ENG-48
• NSA Number: NSA-17-025677
• OSTI ID: 4695840
• Report Number(s): UCRL-7196
• Country of Publication: United States
• Language: English

Related Subjects

ABSORPTION
COMPUTERS
CRYSTALS
DEBYE-SCHERRER DIAGRAMS
DIFFRACTION
ELECTRIC CONDUCTIVITY
FORTRAN
GROUP THEORY
LEAST SQUARES
LORENTZ NUMBER
MATHEMATICS
MATHEMATICS AND COMPUTERS
MILLER INDICES
POLARIZATION
POWDERS
PROGRAMMING
REFLECTION
THERMAL CONDUCTIVITY
THERMAL STRESSES
X RADIATION