A MATHEMATICAL ALGORITHM FOR COMPUTING CRYSTAL SHAPES FROM X

摘要

The present invention provides a method for computing crystal shapes from X-Ray Diffraction Data (XRD)of a substance useful to generate the external shape of the crystals. Each diffraction peak arises from a set of crystal planes and the peak width is related, through Scherrer formula, to the thickness of the crystal in a direction perpendicular to these set of planes and realizing that the crystal shape is actually given by the mathematical envelope of the pairs of planes corresponding to each diffraction peak. The distance of separation of the two planes in the pair is related to the peak width. A mathematical algorithm is invented to compute this envelope and the related crystal shape information.