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Interfacial stability and corrosion mechanisms of oxide-doped CaF2-MgF2 eutectics on YSZ substrates: Insights from atomistic simulations
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DOI：10.1016/j.commatsci.2026.114753.png)
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Abstract
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• NNIP-MD were used to model YSZ/CaF₂–MgF₂–10 mol%CaO–10 mol%SiO₂ interfaces. • Y3+ and O2− diffuse into the melt, while F− and Ca2+ and Mg2+ interact with the YSZ surface. • Vacancy-mediated transport governs coupled diffusion and stabilizer depletion. • Si forms SiO₄ units that localize at the interface and promote reaction-layer formation. • Interfacial mixing leads to structural disorder and surface degradation. • Y3+ migration into the molten phase initiates interfacial corrosion.
Keywords:
YSZ/CaF₂–MgF₂ interface
vacancy-mediated diffusion
interfacial corrosion
stabilizer depletion
structural disorder
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3.3
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1.3W
Citations:
3.6W
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