The materials community in both science and industry use crystallographic data models on a daily basis to visualize, explain and predict the behavior of chemicals and materials. Access to reliable information on the structure of crystalline materials helps researchers concentrate experimental work in directions that optimize the discovery process. The Inorganic Crystal Structure Database (ICSD) is a comprehensive collection of more than 60 000 crystal structure entries for inorganic materials and is produced cooperatively by Fachinformationszentrum Karlsruhe (FIZ), Germany, and the US National Institute of Standards and Technology (NIST). The ICSD is disseminated in computerized formats with scienti®c software tools to exploit the content of the database. Features of a new Windows-based graphical user interface for the ICSD are outlined, together with directions for future development in support of materials research and design.

Single-crystal Pb(Zr x Ti 1−x ) O 3 thin films prepared by metal-organic chemical vapor deposition: Systematic compositional variation of electronic and optical properties J. Appl. Phys. 81, 2349 (1997) We are developing a procedure for the quick identification of structural phases in thin film composition spread experiments which map large fractions of compositional phase diagrams of ternary metallic alloy systems. An in-house scanning x-ray microdiffractometer is used to obtain x-ray spectra from 273 different compositions on a single composition spread library. A cluster analysis software is then used to sort the spectra into groups in order to rapidly discover the distribution of phases on the ternary diagram. The most representative pattern of each group is then compared to a database of known structures to identify known phases. Using this method, the arduous analysis and classification of hundreds of spectra is reduced to a much shorter analysis of only a few spectra.

In this work we apply a technique called non-negative matrix factorization (NMF) to the problem of analyzing hundreds of x-ray microdiffraction (microXRD) patterns from a combinatorial materials library. An in-house scanning x-ray microdiffractometer is used to obtain microXRD patterns from 273 different compositions on a single composition spread library. NMF is then used to identify the unique microXRD patterns present in the system and quantify the contribution of each of these basis patterns to each experimental diffraction pattern. As a baseline, the results of NMF are compared to the results obtained using principle component analysis. The basis patterns found using NMF are then compared to reference patterns from a database of known structural patterns in order to identify known structures. As an example system, we explore a region of the Fe-Ga-Pd ternary system. The use of NMF in this case reduces the arduous task of analyzing hundreds of microXRD patterns to the much smaller task of identifying only nine microXRD patterns.

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