Инд. авторы:	Sagatov N.E., Bekker T.B., Podborodnikov I.V., Litasov K.D.
Заглавие:	First-Principles investigation of Pressure-Induced structural transformations of barium borates in the BaO-B2O3-BaF2 system in the range of 0-10 GPa
Библ. ссылка:	Sagatov N.E., Bekker T.B., Podborodnikov I.V., Litasov K.D. First-Principles investigation of Pressure-Induced structural transformations of barium borates in the BaO-B2O3-BaF2 system in the range of 0-10 GPa // COMPUTATIONAL MATERIALS SCIENCE. - 2021. - Vol.199. - Art.110735. - ISSN 0927-0256.
Внешние системы:	DOI: 10.1016/j.commatsci.2021.110735; РИНЦ: 46922401; WoS: 000692247600006;
Реферат:	eng: First-principles calculations within the density functional theory of the stability of barium borates of the BaOB2O3-BaF2 ternary system have been performed at the pressure of up to 10 GPa. A brief summary on the known structures of ambient and high-pressure phases in the BaO-B2O3 and BaF2-Ba3B2O6 subsystems has been provided. In the BaO-B2O3 subsystem the Ba3B2O6, BaB2O4, and BaB4O7 phases tentatively are stable at up to 10 GPa, while the other known ambient-pressure borates Ba5B4O11, Ba2B6O11, and BaB8O13 decompose under the pressure of above 7.1, 0.6, and 2 GPa, respectively. Two new high-pressure polymorphic modifications of BaB2O4 compound, BaB2O4-Pna21 and BaB2O4-Pa3, stable above 1.0 and 6.1 GPa, respectively, have been predicted. In the BaF2-Ba3B2O6 subsystem Ba7(BO3)4-xF2+3x solid solution is suggested to be stable in the considered pressure range, and Ba5(BO3)3F is suggested to decompose into Ba3B2O6 and Ba7(BO3)4-xF2+3x at pressures above 3-5 GPa. It has been shown that the enthalpy of Ba7(BO3)4-xF2+3x strongly depends on the distribution of the [(BO3)F]4and [F4]4- groups in the structure. We consider the results obtained as a necessary basis for an experimental study aimed at obtaining barium borates under pressures of up to 10 GPa and studying their structure and properties.
Ключевые слова:	BAF2; TETRABORATE; COORDINATION; FORM; BETA-BAB2O4; PHASE-TRANSITIONS; CRYSTAL-STRUCTURE; Phase transitions; Density functional theory; Barium borates; LATTICE; B2O3;
Издано:	2021
Физ. характеристика:	110735
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