Development of an Automatic, High-Throughput Structural Refinement Method Using Rietveld Analysis

• Published in: ACS combinatorial science Vol. 22; no. 1; pp. 35 - 41
• Main Authors: Aimi, Akihisa, Fujimoto, Kenjiro
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 13.01.2020
• Subjects: crystal structure; automation; Rietveld analysis; high-throughput
• ISSN: 2156-8952; 2156-8944
• DOI: 10.1021/acscombsci.9b00158

Automated structural analysis techniques are required to accelerate materials research. In this study, we developed an algorithm to automate Rietveld analysis, which is a method for crystal structure refinement using powder diffraction patterns. This algorithm features the repeated generation of a set of initial values, followed by one-shot refinement. Accurate results were obtained without any strategy for the sequence of refinement, as is often used in manual analysis. Implementation and testing of the automated algorithm provided fitting results that were comparable to those of manual analysis, even when inaccurate initial values for structural parameters were input. Moreover, the much shorter time was required for the developed automatic analysis method than for manual analysis. The developed method will likely facilitate the analysis of large amounts of diffraction data, allowing the accumulation of structural data that can enhance the efficacy of materials research.