Interface diffusion along a metal/ceramic interface present in numerous energy and electronic devices can critically affect their performance and stability. Hole formation in a polycrystalline Ni film on an α-Al₂O₃ substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/α-Al₂O₃ interface is surprisingly fast. Ab initio calculations demonstrate that both Ni vacancy formation and migration energies at the coherent Ni/α-Al₂O₃ interface are much smaller than in bulk Ni, suggesting that the activation energy for diffusion along coherent Ni/α-Al₂O₃ interfaces is comparable to that along (incoherent/high angle) grain boundaries. Based on these results, we develop a simple model for diffusion along metal/ceramic interfaces, apply it to a wide range of metal/ceramic systems and validate it with several ab initio calculations. These results suggest that fast metal diffusion along metal/ceramic interfaces should be common, but is not universal.

中文翻译：

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沿金属/陶瓷界面的异常扩散。

沿众多能源和电子设备中存在的金属/陶瓷界面的界面扩散会严重影响其性能和稳定性。孔形成在多晶Ni膜的α-Al系上₂ ö ₃加上一个连续扩散分析基板表明沿着所述的Ni /α-Al的Ni扩散₂ ö ₃接口是令人惊讶的快。从头计算表明，在相干的Ni /α-Al系两者的Ni空位形成和迁移的能量₂ ö ₃接口比散装镍小得多，这表明用于沿相干的Ni /α-Al扩散的活化能₂ ö ₃界面与沿（非相干/高角度）晶界的界面相当。基于这些结果，我们开发了一个简单的沿金属/陶瓷界面扩散的模型，将其应用于各种金属/陶瓷系统，并通过从头算计算进行了验证。这些结果表明，沿着金属/陶瓷界面的快速金属扩散应该是普遍的，但不是普遍的。