4.6 Article

Effect of Water Vapor on Alumina Scale Growth Based on First-Principles Calculations

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Summary: This study investigated the dissolution, clustering, and diffusion behavior of hydrogen in bulk alpha-Al2O3 through first-principles calculations, revealing that the most stable form of hydrogen in this material is the H2 molecule. The strong attraction between two H atoms at neighboring octahedral interstitial sites can lead to cluster formation. Additionally, the high dissolution energy and migration barrier of the H2 molecule in alpha-Al2O3 make hydrogen permeability low.

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