Study on micro-structure and transport properties of KF-NaF-AlF3-Al2O3 system by first-principles molecular dynamics simulation

[Display omitted] •The ionic micro-structure and transport properties of the system are studied by FPMD.•Complex ion groups in KF-NaF-AlF3-Al2O3 system are mainly [AlF4]−, [AlF5]2− and [AlF6]3−.•The diffusion ability of ions in the system is Na > K > F > O > Al. It has always been a chal...

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