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<p>Molecular dynamics study was applied to calculate boron diffusivity in a CaO–SiO<sub>2</sub>–Al<sub>2</sub>O<sub>3</sub> slag system at 1773 K–1873 K. The calculation results (8 to 10 × 10<sup>−10</sup> m<sup>2</sup>.s<sup>−1</sup>) confirm a diffusion-controlled mass transfer mechanism. The research highlights how experimental factors like convection from agitation or crucible size can lead to overestimated diffusivity in other studies. These findings underscore the critical role of pure diffusion and provide a reliable framework for analyzing transport in pyrometallurgical slags.</p> Graphical abstract <p></p>

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The Application of Molecular Dynamics Simulation in Determining the Diffusivity of Boron in Molten Slag

  • 期刊论文

  • 发表日期：

    2025年10月25日

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  • A. D. P. Putera,
  • H Verbeeck,
  • M. A. Rhamdhani,
  • I. Bellemans

摘要

Molecular dynamics study was applied to calculate boron diffusivity in a CaO–SiO2–Al2O3 slag system at 1773 K–1873 K. The calculation results (8 to 10 × 10−10 m2.s−1) confirm a diffusion-controlled mass transfer mechanism. The research highlights how experimental factors like convection from agitation or crucible size can lead to overestimated diffusivity in other studies. These findings underscore the critical role of pure diffusion and provide a reliable framework for analyzing transport in pyrometallurgical slags.

Graphical abstract