Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPa. / Sagatov, Nursultan E.; Bekker, Tatyana B.; Vinogradova, Yulia G. и др.
в: International Journal of Minerals, Metallurgy and Materials, Том 30, № 9, 09.2023, стр. 1846-1854.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPa
AU - Sagatov, Nursultan E.
AU - Bekker, Tatyana B.
AU - Vinogradova, Yulia G.
AU - Davydov, Alexey V.
AU - Podborodnikov, Ivan V.
AU - Litasov, Konstantin D.
N1 - The SEM and EDX studies of experimental samples were performed in the Analytical Center for Multielemental and Isotope Research SB RAS. This work was financially supported by the Russian Science Foundation (No. 21-19-00097) https://rscf.ru/project/21-19-00097/ . Публикация для редактирования.
PY - 2023/9
Y1 - 2023/9
N2 - 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.
AB - 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.
KW - Raman spectroscopy
KW - borate
KW - density functional theory
KW - high pressure
KW - phase stability
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85168771343&origin=inward&txGid=6ce2f548d3c3aa6cb76f6ccdc0d3fd82
UR - https://www.mendeley.com/catalogue/80499619-1a4e-3c88-9683-f1068b827742/
U2 - 10.1007/s12613-023-2647-0
DO - 10.1007/s12613-023-2647-0
M3 - Article
VL - 30
SP - 1846
EP - 1854
JO - International Journal of Minerals, Metallurgy and Materials
JF - International Journal of Minerals, Metallurgy and Materials
SN - 1869-103X
IS - 9
ER -
ID: 59279794