Nursultan E. Sagatov, Tatyana B. Bekker, Yulia G. Vinogradova, Alexey V. Davydov, Ivan V. Podborodnikov, Konstantin D. Litasov
{"title":"0-10 GPa压力范围内Ba2Na3(B3O6)2F稳定性的实验与从头算研究","authors":"Nursultan E. Sagatov, Tatyana B. Bekker, Yulia G. Vinogradova, Alexey V. Davydov, Ivan V. Podborodnikov, Konstantin D. Litasov","doi":"10.1007/s12613-023-2647-0","DOIUrl":null,"url":null,"abstract":"<div><p>Both numerical and experimental studies of the stability and electronic properties of barium–sodium metaborate Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F (<i>P</i>6<sub>3</sub>/m) at pressures up to 10 GPa have been carried out. Electronic-structure calculations with HSE06 hybrid functional showed that Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F has an indirect band gap of 6.289 eV. A numerical study revealed the decomposition of Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F into the BaB<sub>2</sub>O<sub>4</sub>, NaBO<sub>2</sub>, 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 Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F at 3 GPa and its decomposition into BaB<sub>2</sub>O<sub>4</sub>, NaBO<sub>2</sub>, and NaF at 6 GPa, which was verified by energy-dispersive X-ray analysis and Raman spectroscopy. The observed Raman bands of the Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F 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 BaB<sub>2</sub>O<sub>4</sub>.</p></div>","PeriodicalId":14030,"journal":{"name":"International Journal of Minerals, Metallurgy, and Materials","volume":"30 9","pages":"1846 - 1854"},"PeriodicalIF":5.6000,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPa\",\"authors\":\"Nursultan E. Sagatov, Tatyana B. Bekker, Yulia G. Vinogradova, Alexey V. Davydov, Ivan V. Podborodnikov, Konstantin D. Litasov\",\"doi\":\"10.1007/s12613-023-2647-0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Both numerical and experimental studies of the stability and electronic properties of barium–sodium metaborate Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F (<i>P</i>6<sub>3</sub>/m) at pressures up to 10 GPa have been carried out. Electronic-structure calculations with HSE06 hybrid functional showed that Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F has an indirect band gap of 6.289 eV. A numerical study revealed the decomposition of Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F into the BaB<sub>2</sub>O<sub>4</sub>, NaBO<sub>2</sub>, 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 Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F at 3 GPa and its decomposition into BaB<sub>2</sub>O<sub>4</sub>, NaBO<sub>2</sub>, and NaF at 6 GPa, which was verified by energy-dispersive X-ray analysis and Raman spectroscopy. The observed Raman bands of the Ba<sub>2</sub>Na<sub>3</sub>(B<sub>3</sub>O<sub>6</sub>)<sub>2</sub>F 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 BaB<sub>2</sub>O<sub>4</sub>.</p></div>\",\"PeriodicalId\":14030,\"journal\":{\"name\":\"International Journal of Minerals, Metallurgy, and Materials\",\"volume\":\"30 9\",\"pages\":\"1846 - 1854\"},\"PeriodicalIF\":5.6000,\"publicationDate\":\"2023-08-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Minerals, Metallurgy, and Materials\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s12613-023-2647-0\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Minerals, Metallurgy, and Materials","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s12613-023-2647-0","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPa
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.
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.
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