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Molecular Dynamics Analysis of the Microscopic Structural Behavior of K Ions in the CaO–Al2O3–K2O System Slag

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Abstract

In order to further elucidate the structural behavior of K+ ions in CaO–Al2O3–K2O system slag, molecular dynamics simulations were performed to analyze the influence of K ions on the microscopic structure of the slag under different K2O contents. The results indicate that Al–O forms a tetrahedral structure, while Ca–O, K–O, O–O, Al–K, and Al–Ca structures are less stable compared to Al–O. In this slag, K+ primarily functions as a charge compensator, forming K–O bond (K–Ob) structures and elongating the K–O bond length, whereas Ca2+ mainly leads to network disruption, resulting in Ca–O bond (Ca–Onb) structures with shortened Ca–O bond length. The charge compensating ability of K+ is superior to that of Ca2+. As the K/Ca ratio increases, [AlO4]5− tetrahedra achieve charge balance through K+ compensation, reducing the distortion of the Al–O structure. Furthermore, the substitution of K+ for Ca2+ narrows the distribution of bond angles, enhancing the stability of [AlO4]5− tetrahedral structures. It was also observed that K+ reduces the coordination of Al–O–Al by decreasing the proportion of tricoordinate oxygen in the shared tetrahedral structures, leading to the disappearance of minor peaks in Al–O–Al. As the K/Ca ratio increases, the proportion of non-bridging oxygen (Onb) and free oxygen (Of) decreases, promoting the formation of bridging oxygen (Al–Ob–Al) structures. Finally, the complex microstructure of the CaO–Al2O3–K2O melt was verified through Raman spectroscopy, confirming the accuracy of the molecular dynamics simulation.

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Acknowledgements

This work was supported by the Natural Science Foundation of China (Grant No. 51974075). The authors gratefully acknowledge the support.

Funding

The National Natural Science Foundation of China, 51974075, Yi Min.

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Authors and Affiliations

  1. Key Laboratory for Ecological Metallurgy of Multimetallic Ores (Ministry of Education), Northeastern University, Shenyang, 110819, Liaoning, China

    Shiyan Jiao, Yi Min, Peiyao Guo, Feichi Chen & Chengjun Liu

  2. School of Metallurgy, Northeastern University, Shenyang, 110819, Liaoning, China

    Shiyan Jiao, Yi Min, Peiyao Guo, Feichi Chen & Chengjun Liu

  3. State Key Laboratory of Metal Material for Marine Equipment and Application, Anshan, 114021, Liaoning, China

    Yi Min

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  1. Shiyan Jiao
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Jiao, S., Min, Y., Guo, P. et al. Molecular Dynamics Analysis of the Microscopic Structural Behavior of K Ions in the CaO–Al2O3–K2O System Slag. J. Sustain. Metall. (2024). https://doi.org/10.1007/s40831-024-00813-6

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