Abstract
Based on the first-principles calculation, the stability, work of adhesion, and bonding performance of the W(100)(2×2)/La2O3(112‾0) and W(111)(3×3)/La2O3(0001)(2×2) interfaces are investigated. The nucleation ability of heterogeneous phases with different terminals of lanthanum oxide in the W matrix is analyzed. The surface energy revealed that the stability of the O2-terminated surface is higher than the La-terminated surface at high oxidation potential. The stability of the La-terminated surface gradually increases with the decrease of μOslab. The adhesion work of the W2/La2O3–O2 interface is the highest, indicating the strongest bonding strength. The interface energy curves of different structures intersect indicates that the interface structures could coexist at the intersection point. The electronic structure indicates that the charge of the W atoms in the inner layer is transferred to the surface atoms, the W2/La2O3–O2 interface is mainly covalent W–O bonds, while the W1/La2O3–O2 interface possibly exhibits the mixed covalent and ionic bonds.
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