Abstract
The solution and diffusion behaviors of oxygen in Ti2AlC have been revisited using first principle calculation, to construct a theoretical foundation for understanding, thus controlling the oxidation behavior of Ti2AlC ceramics. In presence of intrinsic vacancies, the stablest configuration is found when oxygen fills the carbon vacancy site. However, for a stoichiometric crystal containing no vacancies, there exists two stable configurations for accommodating the oxygen interstitial. Some possible diffusion paths along z axis in Ti2AlC have been examined. It is found that the diffusion of oxygen through carbon planes is difficult, only possible with the presence of carbon vacancies. In consequence, the Ti2AlC ceramics are deduced to behavior anisotropically during the oxidation process.
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