FINAX: a computer program for correcting diffraction angles, refining cell parameters and calculating powder patterns

Abstract

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.