First-principles calculations of γ-Al2O3/Al interfaces
Source abstract
Abstract
Understanding the interfacial structures and energetics of interfaces between γ-Al 2O 3 phase and Al matrix is critical to understanding the stabilities of the γ-Al 2O 3 film during oxidation of Al. Here we report a comprehensive first-principles investigation on the structures and energetic properties of interfaces between the metastable γ-Al 2O 3 phase and Al. 19 interfacial structure models are constructed by considering two spinel and one nonspinel γ-Al 2O 3 models proposed by Ouyang, Pinto and Digne, respectively, the possible orientation relationships with Al and different interfacial terminations. We find that the Pinto model with (001) γ||(111) Al orientation relation shows the lowest interfacial energy of 1.08 J/m 2 , which is attributed to the regularly distributed out-of-plane Al-O interfacial bonds. The work of separation is directly related to the strength and density of the interfacial bonds. Our calculations provide the necessary interfacial structures and energetics for predicting the stabilities of the γ-Al 2O 3 film during oxidation of Al.
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Research context
OpenAlex topics: Advanced ceramic materials synthesis · Energetic Materials and Combustion · Boron and Carbon Nanomaterials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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