Abstract
α-Al2O3 has attracted extensive interests in coating materials of tritium permeation barriers due to its low hydrogen permeability, and more and more attention has been paid on composite materials based on α-Al2O3. The composite tritium permeation barrier Al2O3/TiC obtained by laser-assisted combustion synthesis has the advantages of high melting point, compact structure and good tritium blocking effect. However, the mechanism of hydrogen diffusion inside the interface still remains unclear. In this study, the interface structure of α-Al2O3/Ti2O3 and the hydrogen adsorption and diffusion behavior in composite coating have been investigated through the first-principles method based on density functional theory. The interface model of α-Al2O3/Ti2O3 is coherent in morphology, and the interface energy is −1.124 J/m2, which shows good stability. The calculation result shows that there exist hydrogen potential traps in the interface region of α-Al2O3/Ti2O3, and the highest potential barriers of the hydrogen diffusion process appear in the α-Al2O3/Ti2O3 interface, which are 3.392 eV and 4.05 eV, respectively. Therefore, the α-Al2O3/Ti2O3 interface is effective at suppressing hydrogen permeation.
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