International
Tables for Crystallography Volume H Powder diffraction Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk © International Union of Crystallography 2018 |
International Tables for Crystallography (2018). Vol. H, ch. 3.4, p. 276
Section 3.4.4.1.3. DICVOL91 (Boultif & Louër, 1991
|
This program works in direct space (down to the monoclinic system) by using the successive-dichotomy search method (see Section 3.4.3.1.5), which was introduced for the automatic indexing of powder diffraction patterns by Louër & Louër (1972
). DICVOL91 has been defined as exhaustive by Shirley (1980
, 2003
). Its main steps are:
The program is fast at performing exhaustive searches in parameter space (except for the triclinic case); on the other hand, its efficiency is strongly related to the quality of the data and to the presence of impurities (in fact, impurities are not permitted).
References
Boultif, A. & Louër, D. (1991). Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method. J. Appl. Cryst. 24, 987–993.Google ScholarLouër, D. & Louër, M. (1972). Méthode d'essais et erreurs pour l'indexation automatique des diagrammes de poudre. J. Appl. Cryst. 5, 271–275.Google Scholar
Shirley, R. (1980). Data accuracy for powder indexing. In Accuracy in Powder Diffraction, edited by S. Block & C. R. Hubbard, NBS Spec. Publ. 567, 361–382.Google Scholar
Shirley, R. (2003). Overview of powder-indexing program algorithms (history and strengths and weaknesses). IUCr Comput. Comm. Newsl. 2, 48–54. http://www.iucr.org/resources/commissions/crystallographic-computing/newsletters/2 .Google Scholar
Smith, G. S. (1977). Estimating the unit-cell volume from one line in a powder diffraction pattern: the triclinic case. J. Appl. Cryst. 10, 252–255.Google Scholar