Patent ID: 7739075
Filing Date: 2010-06-15
Classification: G01N

Abstract:
1. A method of computing crystal shapes from X-Ray Diffraction Data (XRD) of a substance, the method comprising: a) obtaining input parameters associated with said substance, said parameters comprising: b) indexing by assigning the Miller indices (h, k, l) to each of the XRD peaks; c) determining at least one unit cell parameter associated with said substance; d) determining crystal thickness associated with said substance in different directions based at least in part on the data gathered from step (a) and step (b) in Scherrer formula (t e) based at least partly on the data gathered from steps (a) to (d), determining using a processor a set of crystal planes which determine the mathematical envelope for the crystal shape associated with said substance, wherein said crystal planes are associated with crystal faces; f) determining co-ordinates of each point of intersection of said crystal planes; g) determining a set of all real points of intersection; h) for each of said crystal planes, identifying a set of real points of intersection which fall on said plane; i) transforming using the processor coordinates of said real points of intersection from Global to Local frames, wherein said real points of intersection are associated with vertices of said crystal faces; j) determining using the processor a polar co-ordinate [θ k) determining using the processor a transformation, represented by T, which reshuffles the indices; l) based at least partly on the transformation T obtained from step (k), ordering using the processor the vertices on each crystal plane and computing the areas and Miller indices of exposed crystal faces; and m) determining using the processor a 3D crystal shape associated with said substance.