XRD PHASE IDENTIFICATION WITH USING OF PDF2 AND ICSD DATABASES
Yakimov I.S., Gritsenko E.M.
Academy of non-ferrous metals and gold 660025 Krasnoyarsk, Russia
XRD phase identification of powder mixtures have two problems at least. The first problem is an identification of complex mixtures with a big number of phase components or solid solutions. The second problem is an identification of mixtures with new unknown phases or phases which are absent in using powder diffraction database (PDF of ICDD, usually). Known identification programs put out a long list of probable phases in such cases and true phases are hided in the list. A new approach is suggested for decreasing of this problems by special retrieval methods with using of PDF2 and ICSD [1] databases. The query language of phase identification [2] is developed for this aim. Identification query strategies are examined for decrease and clusterization of the output phase list. PDF2 and ICSD compositions are compared. A possible increase of PDF2 and reliability of phase identification with ICSD calculated powder patterns is discussed. The query language is extended by criterions for structure sensitivity search [3] by similarity of unknown and PDF2 powder patterns. Finding phases may be examined on isotypism with unknown phase by using of the ICSD.