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Mechanical alloying of Si and Fe: Quantum-mechanical calculations applied to Mössbauer and X-ray diffraction studiesстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 3 октября 2019 г.
- Автор: Dobysheva L.V.
- Журнал: Journal of Applied Physics
- Том: 126
- Номер: 9
- Год издания: 2019
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 095106
- DOI: 10.1063/1.5095566
- Аннотация: Hyperfine parameters of iron nuclei such as isomer shift, quadrupole splitting, and asymmetry parameter are calculated for β-FeSi 2 with and without vacancies, using density functional theory. They are applied, in combination with parameters of α-FeSi 2 obtained earlier, for analyzing Mössbauer and X-ray diffraction experiments on the mechanical alloying of silicon with iron in the range of 1–33 at. % of Fe. Such an approach allows more detailed and precise information to be obtained on the structure of Fe–Si samples. In particular, the fraction of vacancies in α- and β-FeSi 2 is estimated, and the mechanism of formation of these phases and their transformation into each other is discussed. A new model is developed for analyzing experiments on hyperfine interaction, such as Mössbauer spectroscopy, time-differential perturbed-angular correlation, and the like, for Fe–Si systems with a high Si content.
- Добавил в систему: Добышева Людмила Викторовна