Powder Diffraction Data Beyond the Pattern: a Practical Review | Sciact - CRIS-system of Boreskov Institute of Catalysis

Powder Diffraction Data Beyond the Pattern: a Practical Review Full article

Journal

Journal of Applied Crystallography
ISSN: 0021-8898 , E-ISSN: 1600-5767

Output data

Year: 2025, Volume: 58, Number: 4, Pages: 1085-1105 Pages count : 21

Tags

powder diffraction; FAIR data; raw data; 2D to 1D conversion; metadata; particle statistics; images; materials; minerals; high-pressure data; in situ mechanochemical studies.

Authors

Casati Nicola ¹ , Boldyreva Elena ^2,3

Affiliations

1	Paul Scherrer Institute, 111 Forschungstrasse, 5232 Villigen, Switzerland
2	Boreskov Institute of Catalysis RAS, Lavrentiev Ave. 5, Novosibirsk 630090, Russian Federation
3	Novosibirsk State University, Pirogova 2, Novosibirsk 630090, Russian Federation

Funding (1)

Ministry of Science and Higher Education of the Russian Federation

FWUR-2024-0032

We share personal experience in the fields of materials science and highpressure research, discussing which parameters, in addition to positions of peak maxima and intensities, may be important to control and to document in order to make deposited powder diffraction data reusable, reproducible and replicable. We discuss, in particular, which data can be considered as ‘raw’ and some challenges of revisiting deposited powder diffraction data. We consider procedures such as identifying (‘fingerprinting’) a known phase in a sample, solving a bulk crystal structure from powder data, and analyzing the size of coherently scattering domains, lattice strain, the type of defects or preferred orientation of crystallites. The specific case of characterizing a multi-phase multi-grain sample following in situ structural changes during mechanical treatment in a mill or on hydrostatic compression is also examined. We give examples of when revisiting old data adds a new knowledge and comment on the challenges of using deposited data for machine learning

Casati N. , Boldyreva E.
Powder Diffraction Data Beyond the Pattern: a Practical Review
Journal of Applied Crystallography. 2025. V.58. N4. P.1085-1105.

Submitted:	Apr 11, 2024
Accepted:	Apr 25, 2025
Published print:	Aug 1, 2025

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