Sciact
  • EN
  • RU

Powder Diffraction Data Beyond the Pattern: a Practical Review Научная публикация

Журнал Journal of Applied Crystallography
ISSN: 0021-8898 , E-ISSN: 1600-5767
Вых. Данные Год: 2025, Том: 58, Номер: 4, Страницы: 1085-1105 Страниц : 21
Ключевые слова powder diffraction; FAIR data; raw data; 2D to 1D conversion; metadata; particle statistics; images; materials; minerals; high-pressure data; in situ mechanochemical studies.
Авторы Casati Nicola 1 , Boldyreva Elena 2,3
Организации
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

Информация о финансировании (1)

1 Министерство науки и высшего образования Российской Федерации (с 15 мая 2018) FWUR-2024-0032

Реферат: 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
Библиографическая ссылка: Casati N. , Boldyreva E.
Powder Diffraction Data Beyond the Pattern: a Practical Review
Journal of Applied Crystallography. 2025. V.58. N4. P.1085-1105.
Даты:
Поступила в редакцию: 11 апр. 2024 г.
Принята к публикации: 25 апр. 2025 г.
Опубликована в печати: 1 авг. 2025 г.
Идентификаторы БД: Нет идентификаторов
Цитирование в БД: Пока нет цитирований