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FINAX : a computer program for correcting diffraction angles, refining cell parameters and calculating powder patterns
Author(s) -
Hovestreydt E. R.
Publication year - 1983
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889883011292
Subject(s) - diffraction , neutron diffraction , reflection (computer programming) , powder diffraction , position (finance) , computer program , crystallography , x ray crystallography , optics , materials science , volume (thermodynamics) , line (geometry) , computational physics , physics , computer science , chemistry , geometry , mathematics , thermodynamics , finance , economics , programming language , operating system
A computer program is described, whose purpose is the refinement of cell parameters from X‐ray or neutron diffraction data. It is of particular use when working with powder diffraction patterns, as it has the possibility of ( a ) correcting the measured diffraction angles from reference reflections and of ( b ) calculating a theoretical powder diffractogram, including intensities. A minimum of crystallographic information has to be given and input is partially in free format. E.s.d.'s in cell parameters, as well as in the volume, are calculated. It handles α 1 − α 2 splitting and calculates, apart from the theoretical line positions, also a more realistic position of where to expect a given reflection on the film.