NBS*AIDS80: A Fortran Program to Evaluate Crystallographic Data

AbstractTechniques for the computer-assisted evaluation of crystallographic data have been developed to improve the data compilations of the NBS Crystal Data Center and the JCPDS—International Centre for Diffraction Data. The resulting computer program, NBS*ATDS80, can be used for the analysis of unit-cell and powder data by the general scientific community as well. NBS*AIDS80 is written in FORTRAN to permit implementation on a wide variety of computers, and input may be from cards or from a terminal. The research and analysis components that will be of use to the individual scientist include the following:1) Calculation of the Crystal Data cell, determinative ratios, and space group for the comparison and reporting of unit cell parameters in a standard setting and for the identification of unknowns.2) Determination of the reduced cell, reduced form number, and the unit cell with the highest metric symmetry.3) Calculation of the molecular weight from the formula using the most recent atomic weights, and comparison of the density calculated by the program with the measured density.4) Generation of d-spacings and indices for any input cell and crystal system.5) Comparison of input powder data with calculated d-spacings, indexing of lines based on known unit cell parameters, and calculation of figures of merit.

Download Full-text

SIGMAL: A Program for Calculating L-Shell lonization Cross-Sections

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100097600 ◽

1981 ◽

Vol 39 ◽

pp. 198-199 ◽

Cited By ~ 3

Author(s):

R.F. Egerton

Keyword(s):

Cross Sections ◽

Fortran Program ◽

Absorption Data ◽

X Ray ◽

Atomic Electrons ◽

Energy Dependent ◽

Hydrogenic Model ◽

Electron Energy Loss ◽

X Ray Absorption ◽

Shell Ionization

SIGMAL is a short (∼ 100-line) Fortran program designed to rapidly compute cross-sections for L-shell ionization, particularly the partial crosssections required in quantitative electron energy-loss microanalysis. The program is based on a hydrogenic model, the L1 and L23 subshells being represented by scaled Coulombic wave functions, which allows the generalized oscillator strength (GOS) to be expressed analytically. In this basic form, the model predicts too large a cross-section at energies near to the ionization edge (see Fig. 1), due mainly to the fact that the screening effect of the atomic electrons is assumed constant over the L-shell region. This can be remedied by applying an energy-dependent correction to the GOS or to the effective nuclear charge, resulting in much closer agreement with experimental X-ray absorption data and with more sophisticated calculations (see Fig. 1 ).

Download Full-text