First-principles molecular dynamics investigation on Na3AlF6 molten salt
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- 作者：Xiaojun Lva ; Zhenming Xua ; Jie Lia ; 15216105346@163.com" class="auth_mail" title="E-mail the corresponding author ; Jiangan Chenb ; Qingsheng Liuc
- 关键词：First-principles molecular dynamics ; Local structure ; Transport properties ; Na3AlF6 ; Molten salt
- 刊名：Journal of Fluorine Chemistry
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：185
- 期：Complete
- 页码：42-47
- 全文大小：1284 K
文摘
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Local structure and transport properties of Na3AlF6 molten salt were studied by FPMD.
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Six-coordinated aluminum complexes [AlF6]3− is the major species in molten cryolite.
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The polymerization degree of local structure in molten cryolite is lower.
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The order of ion diffusion ability was found to be Na+ > F− > Al3+.