Computational insights into the structural, thermodynamic and transport properties of CaF2-MgF2 binary fluoride system at high temperatures

Layout of structural, thermodynamic and transport properties of CaF2-MgF2 binary fluoride system. [Display omitted] •Neural network interatomic potentials of CaF2-MgF2 molten salt are trained and established by AIMD.•Density, thermodynamic and transport properties are estimated and compared between...

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Veröffentlicht in:	Computational materials science 2024-10, Vol.245 (C), p.113294, Article 113294
Hauptverfasser:	Zhang, Yifan, Chahal, Rajni, Azeem, M. Mustafa, Lam, Stephen, Ludwig, Karl, Pal, Uday, Gao, Michael C., Powell, Adam, Zhong, Yu
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio molecular dynamics Angular distribution function CaF2-MgF2 molten salt Matlantis Neural networks interatomic potentials Radial distribution function
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