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Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPaстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Sagatov Nursultan E., Bekker Tatyana B., Vinogradova Yulia G., Davydov Alexey V., Podborodnikov Ivan V., Litasov Konstantin D.
- Журнал: International Journal of Minerals, Metallurgy and Materials
- Том: 30
- Номер: 9
- Год издания: 2023
- Издательство: University of Science and Technology Beijing
- Местоположение издательства: China
- Первая страница: 1846
- Последняя страница: 1854
- DOI: 10.1007/s12613-023-2647-0
- Аннотация: Abstract: Both numerical and experimental studies of the stability and electronic properties of barium–sodium metaborate Ba2Na3(B3O6)2F (P63/m) at pressures up to 10 GPa have been carried out. Electronic-structure calculations with HSE06 hybrid functional showed that Ba2Na3(B3O6)2F has an indirect band gap of 6.289 eV. A numerical study revealed the decomposition of Ba2Na3(B3O6)2F into the BaB2O4, NaBO2, and NaF phases above 3.4 GPa at 300 K. Subsequent high-pressure high-temperature experiments performed using ‘Discoverer-1500’ DIA-type apparatus at pressures of 3 and 6 GPa and temperature of 1173 K confirmed the stability of Ba2Na3(B3O6)2F at 3 GPa and its decomposition into BaB2O4, NaBO2, and NaF at 6 GPa, which was verified by energy-dispersive X-ray analysis and Raman spectroscopy. The observed Raman bands of the Ba2Na3(B3O6)2F phase were assigned by comparing the experimental and calculated spectra. The experimental Raman spectra of decomposition reaction products obtained at 6 GPa suggest the origin of a new high-pressure modification of barium metaborate BaB2O4.
- Добавил в систему: Беккер Татьяна Борисовна