Dresden 2017 – scientific programme

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DS: Fachverband Dünne Schichten

DS 21: Thin Film Characterisation: Structure Analysis and Composition II

DS 21.6: Talk

Tuesday, March 21, 2017, 10:45–11:00, CHE 91

Combining human and algorithmic analysis for the rapid identification of phase regions and crystal structures — •Helge S. Stein¹, Sally Jiao^2,1, and ALFRED Ludwig^1,3 — ¹Institute for Materials, Ruhr-Universität Bochum, — ²Department of Chemical and Biological Engineering, Princeton University, — ³ZGH & MRD, Ruhr-Universität Bochum

A major challenge in combinatorial materials science remains the efficient analysis of X-ray diffraction (XRD) data and its correlation to functional properties. A rapid identification of phase regions and proper assignment of corresponding crystal structures is necessary to keep pace with the improved methods for synthesizing and characterizing materials libraries. Therefore, a new modular software called htAx (high-throughput analysis of X-ray and functional properties data) is presented that couples human intelligence tasks, used for "ground-truth" phase-region identification, with subsequent unbiased verification by a peak-matching algorithm in order to efficiently analyze which phases are present in a materials library. Identified phases and phase regions may then be correlated to functional properties in an expedited manner. To demonstrate the functionality of htAx, two previously published XRD datasets of the materials systems Al-Cr-Fe-O and Ni-Ti-Cu are analyzed by htAx. The analysis of about one-thousand XRD patterns takes less than one day with htAx. The proposed method reliably identifies phase-region boundaries and robustly identifies multiple phases.