A reference material for X-ray diffraction line profile analysis

doi:10.1107/S1600576725006946

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A reference material for X-ray diffraction line profile analysis

2025-10-01

Paolo Scardi *

Marcelo Augusto Malagutti

Maxwell W. Terban

Bernd Hinrichsen

Andrew N. Fitch

DOI：10.1107/S1600576725006946

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Abstract

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A nanocrystalline Fe-1.8%Cr steel powder was tested as a reference material on more than five powder diffraction instruments and configurations, as well as with different data-analysis methodologies. The material, commercially available at low cost, was ground in a high-energy planetary mill to obtain homogeneous crystalline domain dimensions of 10 (2) nm, with size dispersion of 5 (1) nm and a nominal dislocation density of the order of 2.90 (2) x 10(16) m(-2). The powder is stable, easy to handle and suitable for preparing samples in any measurement geometry. It is well suited for testing the modelling of diffraction peak profiles, either individually or across the entire diffraction pattern, as in the Rietveld method. This paper reports the simple details for the production of the material and the analysis of the diffraction patterns collected with both laboratory and synchrotron beamline instruments, using X-rays of different energies. In particular, the screening of the data based on integral breadths (Williamson-Hall method), the analysis by whole powder pattern modelling and the analysis by the Rietveld method are shown. Aspects related to diffuse scattering and pair distribution function analysis are also discussed.

Keywords:

reference materials

steel

X-ray diffraction

whole powder pattern modelling

pair distribution functions

line profile analysis

Williamson-Hall method

Rietveld method

diffuse scattering

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