First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system
| Autor: | Li Tianshuang, Yu Xinyan, Guo Hui, Jie Li, Zong Chuanxin, Jiawei Luo, Shangyuan Wu, Hongliang Zhang |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Coordination number General Physics and Astronomy Ionic bonding 02 engineering and technology Covalent Interaction 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Ion Molecular dynamics symbols.namesake symbols Physical chemistry Physical and Theoretical Chemistry Molten salt 0210 nano-technology Raman spectroscopy Electronic properties |
| Zdroj: | Chemical Physics Letters. 730:587-593 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2019.06.060 |
| Popis: | In this paper, first-principles molecular dynamics simulations are applied to study the ionic structure and electronic properties of KF-NaF-AlF3 system. The results show that the main forms of complex ion groups are [AlF4]−, [AlF5]2− and [AlF6]3−. With KF concentration increasing, the covalent interaction between Al F ions first increases and then decreases, resulting in the increase of Al F coordination number and then decreases. The calculation results of Raman spectra on [AlF4]−, [AlF5]2− and [AlF6]3− are close to the experimental values, which indicates FPMD is applicable to similar molten salt systems. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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