co9b00158_si_001.pdf (344.95 kB)
Development of an Automatic, High-Throughput Structural Refinement Method Using Rietveld Analysis
journal contribution
posted on 2019-12-16, 14:07 authored by Akihisa Aimi, Kenjiro FujimotoAutomated 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.