Monte Carlo indexing with McMaille

Abstract

A Monte Carlo code for indexing powder diffraction patterns is presented. Cell parameters are generated randomly and tested against an idealized powder profile generated from the extracted d’s and I’s. Limits with this program in solving problems associated with zeropoint errors and impurity lines are examined. Most problems (V<2000 Å 3 , cell parameters <20 Å) are solved in less than 1–15 min if the symmetry is as low as monoclinic (with a >2 GHz processor); more time is needed for triclinic cases. Attempts are shown to be successful for the indexation of two-phase samples in simple cases (combining orthorhombic or higher symmetries). © 2004 International Centre for Diffraction Data. Key words: powder diffraction, indexing, Monte Carlo