Molecular dynamics study on the thermophysical properties of KCl-CaCl2-NaCl ternary salt for magnesium alloy smelting

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability Pub Date : 2024-09-05 DOI:10.1016/j.mtsust.2024.100980

Junchao Wu, Zhaoyang Yin, Qichi Le, Xifeng Wei, Wenlai Li, Lei Bao, Tong Wang

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Abstract

Chloride salts are widely used in magnesium alloy casting due to the low melting point, low cost, and effective purification. To improve the flux refining, it is essential to understand the relation between the composition and thermophysical properties of the flux, which cannot be achieved by conventional experimental means. In this study, molecular dynamics methods were carried out to explore the effects of temperature and composition on the physical properties (density, shear viscosity, and melt structure) of a commonly used flux. The results indicated that the lowest density of KCl among the three salts (KCl, CaCl₂, and NaCl) was attributed to the low ionic potential of K⁺. The increase in the mean distance between the ions reduced the density of the system, weakening the deformation resistance and decreasing the shear viscosity. Therefore, Classical molecular dynamics represents a viable alternative to some high temperature, highly volatile, and corrosive experiments.

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用于镁合金冶炼的 KCl-CaCl2-NaCl 三元盐热物理性质的分子动力学研究

氯化物盐因熔点低、成本低、提纯效果好而被广泛应用于镁合金铸造。为了改进熔剂提纯，必须了解熔剂成分与热物理性质之间的关系，而这是传统实验手段无法实现的。本研究采用分子动力学方法探讨了温度和成分对一种常用助熔剂物理性质（密度、剪切粘度和熔体结构）的影响。结果表明，在三种盐（KCl、CaCl2 和 NaCl）中，KCl 的密度最低，这是因为 K+ 的离子电位较低。离子间平均距离的增加降低了体系的密度，减弱了变形阻力，降低了剪切粘度。因此，经典分子动力学是一些高温、高挥发性和腐蚀性实验的可行替代方案。

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来源期刊

Materials Today Sustainability Multiple-

CiteScore

5.80

自引率

6.40%

发文量

174

审稿时长

32 days

期刊介绍： Materials Today Sustainability is a multi-disciplinary journal covering all aspects of sustainability through materials science. With a rapidly increasing population with growing demands, materials science has emerged as a critical discipline toward protecting of the environment and ensuring the long term survival of future generations.