An improved high-throughput data processing based on combinatorial materials chip approach for rapid construction of Fe-Cr-Ni composition-phase map.

Abstract

The combinatorial materials chip approach is vastly superior to the conventional that characterizes one sample at a time in the efficiency of composition-phase map construction. However, the resolution of its high-throughput characterization and the correct rate of automated composition-phase mapping are often affected by inherent experimental limitations and imperfect automated analyses, respectively. Therefore, effective data preprocessing and refined automated analysis methods are required to automatically process huge amounts of experiment data to score a higher correct rate. In this work, the pixel-by-pixel structural and compositional characterization of the Fe-Cr-Ni combinatorial materials chip annealed at 750 ℃ were performed by microbeam X-ray at synchrotron light source and electron probe microanalysis, respectively. The severe baseline drift and system noise in X-ray diffraction patterns were successfully eliminated by the three-step automated preprocessing (baseline drift removal, noise elimination, and baseline correction) proposed, which was beneficial to the subsequent quantitative analysis of the patterns. Through the injection of human experience, hierarchy clustering analyses, based on three dissimilarity measures (the cosine, Pearson correlation coefficient, and Jenson-Shannon divergence) respectively, were further accelerated by the simplified vectorization of the preprocessed X-ray diffraction patterns. As the result, a correct rate of 91.15% was reached for the whole map built automatically in comparison with the one constructed manually, which confirmed that the present data processing could assist human to improve and expedite the processing of X-ray diffraction patterns, and was feasible for composition-phase mapping. The constructed maps were generally consistent with the corresponding isothermal section of Fe-Cr-Ni ternary alloy system in the ASM Alloy Phase Diagram Database except the inexistence of the σ phase under the insufficient annealing.