Dissolution Mechanism of YbOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> Molten Salt
The dissolution mechanism of YbOF in a fluoride-containing (LiF-CaF<sub>2</sub>)<sub>eut.</sub> molten salt is the basis for analyzing the structure of the resulting medium and optimizing the electrolytic preparation of rare-earth Yb alloys. In this study, isothermal saturati...
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2025-01-01
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| author | Linsheng Luo Kailei Sun Xu Wang |
| author_facet | Linsheng Luo Kailei Sun Xu Wang |
| author_sort | Linsheng Luo |
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| description | The dissolution mechanism of YbOF in a fluoride-containing (LiF-CaF<sub>2</sub>)<sub>eut.</sub> molten salt is the basis for analyzing the structure of the resulting medium and optimizing the electrolytic preparation of rare-earth Yb alloys. In this study, isothermal saturation was used to analyze solubility changes of YbOF in the (LiF-CaF<sub>2</sub>)<sub>eut</sub>. system. Quantum chemical and molecular dynamics ab initio methods were used to study the basic properties of the components of the (LiF-CaF<sub>2</sub>)<sub>eut.</sub>-YbOF system and the microscopic structural changes during the dissolution process. In addition, structural changes in the YbOF-saturated (LiF-CaF<sub>2</sub>)<sub>eut.</sub> system were analyzed by combining cryogenic-temperature Raman spectroscopy with experimental methods. The results show the solubility of YbOF increased linearly in the temperature range of 1073–1323 K. As the melting temperature exceeded 1073 K, LiF and CaF<sub>2</sub> gradually dissociated into Li<sup>+</sup>, Ca<sup>2+</sup>, and F<sup>−</sup>. In the initial stages of YbOF dissolution (1073–1173 K), the Yb–F bond was less stable than the Yb–O bond; YbOF dissociated into YbO<sup>+</sup> and F<sup>−</sup> in this temperature range. When the temperature was increased above 1173 K, YbO<sup>+</sup> further dissociated into Yb<sup>3+</sup> and O<sup>2−</sup>. Overall, the dissolution of YbOF did not affect the main structure of the (LiF-CaF<sub>2</sub>)<sub>eut.</sub> system. |
| format | Article |
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| spelling | doaj-art-0f298a08c8784ec9b3cd47a64e940ccf2025-01-24T13:43:59ZengMDPI AGMolecules1420-30492025-01-0130242510.3390/molecules30020425Dissolution Mechanism of YbOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> Molten SaltLinsheng Luo0Kailei Sun1Xu Wang2School of Metallurgical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, ChinaSchool of Metallurgical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, ChinaSchool of Metallurgical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, ChinaThe dissolution mechanism of YbOF in a fluoride-containing (LiF-CaF<sub>2</sub>)<sub>eut.</sub> molten salt is the basis for analyzing the structure of the resulting medium and optimizing the electrolytic preparation of rare-earth Yb alloys. In this study, isothermal saturation was used to analyze solubility changes of YbOF in the (LiF-CaF<sub>2</sub>)<sub>eut</sub>. system. Quantum chemical and molecular dynamics ab initio methods were used to study the basic properties of the components of the (LiF-CaF<sub>2</sub>)<sub>eut.</sub>-YbOF system and the microscopic structural changes during the dissolution process. In addition, structural changes in the YbOF-saturated (LiF-CaF<sub>2</sub>)<sub>eut.</sub> system were analyzed by combining cryogenic-temperature Raman spectroscopy with experimental methods. The results show the solubility of YbOF increased linearly in the temperature range of 1073–1323 K. As the melting temperature exceeded 1073 K, LiF and CaF<sub>2</sub> gradually dissociated into Li<sup>+</sup>, Ca<sup>2+</sup>, and F<sup>−</sup>. In the initial stages of YbOF dissolution (1073–1173 K), the Yb–F bond was less stable than the Yb–O bond; YbOF dissociated into YbO<sup>+</sup> and F<sup>−</sup> in this temperature range. When the temperature was increased above 1173 K, YbO<sup>+</sup> further dissociated into Yb<sup>3+</sup> and O<sup>2−</sup>. Overall, the dissolution of YbOF did not affect the main structure of the (LiF-CaF<sub>2</sub>)<sub>eut.</sub> system.https://www.mdpi.com/1420-3049/30/2/425molten salt systemsfluorine oxidessolubilityab initio molecular dynamicshigh-temperature Raman spectroscopy |
| spellingShingle | Linsheng Luo Kailei Sun Xu Wang Dissolution Mechanism of YbOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> Molten Salt Molecules molten salt systems fluorine oxides solubility ab initio molecular dynamics high-temperature Raman spectroscopy |
| title | Dissolution Mechanism of YbOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> Molten Salt |
| title_full | Dissolution Mechanism of YbOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> Molten Salt |
| title_fullStr | Dissolution Mechanism of YbOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> Molten Salt |
| title_full_unstemmed | Dissolution Mechanism of YbOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> Molten Salt |
| title_short | Dissolution Mechanism of YbOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> Molten Salt |
| title_sort | dissolution mechanism of ybof in lif caf sub 2 sub sub eut sub molten salt |
| topic | molten salt systems fluorine oxides solubility ab initio molecular dynamics high-temperature Raman spectroscopy |
| url | https://www.mdpi.com/1420-3049/30/2/425 |
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