Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPa

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY International Journal of Minerals, Metallurgy, and Materials Pub Date : 2023-08-25 DOI:10.1007/s12613-023-2647-0

Nursultan E. Sagatov, Tatyana B. Bekker, Yulia G. Vinogradova, Alexey V. Davydov, Ivan V. Podborodnikov, Konstantin D. Litasov

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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.

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0-10 GPa压力范围内Ba2Na3(B3O6)2F稳定性的实验与从头算研究

本文对偏酸钡钠Ba2Na3(B3O6)2F (P63/m)在高达10gpa压力下的稳定性和电子性能进行了数值和实验研究。HSE06杂化泛函的电子结构计算表明，Ba2Na3(B3O6)2F的间接带隙为6.289 eV。数值研究表明，在300 K温度下，在3.4 GPa以上，Ba2Na3(B3O6)2F分解为BaB2O4、NaBO2和NaF相。随后利用“发现者-1500”dia型仪器在压力为3和6 GPa、温度为1173 K下进行了高压高温实验，证实了Ba2Na3(B3O6)2F在3gpa下的稳定性，并在6gpa下分解为BaB2O4、NaBO2和NaF，并通过能量色散x射线分析和拉曼光谱进行了验证。通过对比实验光谱和计算光谱，确定了Ba2Na3(B3O6)2F相的拉曼光谱。在6 GPa下得到的分解反应产物的实验拉曼光谱表明了一种新的高压改性偏酸钡BaB2O4的来源。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Minerals, Metallurgy, and Materials 工程技术-材料科学：综合

CiteScore

9.30

自引率

16.70%

发文量

205

审稿时长

2 months

期刊介绍： International Journal of Minerals, Metallurgy and Materials (Formerly known as Journal of University of Science and Technology Beijing, Mineral, Metallurgy, Material) provides an international medium for the publication of theoretical and experimental studies related to the fields of Minerals, Metallurgy and Materials. Papers dealing with minerals processing, mining, mine safety, environmental pollution and protection of mines, process metallurgy, metallurgical physical chemistry, structure and physical properties of materials, corrosion and resistance of materials, are viewed as suitable for publication.