Molecular dynamics study on molten salt structure and density for magnesium alloy flux system

JC Wu and ZY Yin and QC Le and JL Hu and XL Zhang and YN Zhu and L Bao and QY Liao, MATERIALS TODAY COMMUNICATIONS, 40, 109821 (2024).

DOI: 10.1016/j.mtcomm.2024.109821

Chloride molten salts are generally used in magnesium alloy casting due to the low melting point, wide density range, and efficient purification. However, the relationship between these properties and the melt structure could not be clarified by experimental means. Therefore, in this paper, the thermophysical properties of single molten chloride salts (KCl, MgCl2, and NaCl) and their mixed salts were investigated for the whole component in the range of service temperatures using molecular dynamics method. The influence of temperature and composition on density and melt structure was analyzed in detail and the relationship between density and melt structure was revealed. The results indicated that the volume of the molten salt expanded with rising temperature, which was attributed to the increase in the equilibrium coordination distance between A-A (metal cation pairs) and the free vacancies. The density of molten salt did not vary linearly with the concentration. The calculated values were in good agreement with the experimental results and the similar way could be employed to calculate the properties of various types of molten salts and their salt mixtures.

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