The behaviors of H atoms and vacancies at W/Lu2O3 interface: First-principles calculations

The behaviors of H atoms and vacancies at the W/Lu2O3 interface were investigated using first-principles calculations. The work of adhesion and nucleation ability of interfaces with different terminations were analyzed. root x The (3 root 3)W(111)/(2 x 2)Lu2O3(0001) interface exhibits the highest crystallization efficiency. At the W2/ Lu2O3-O1 interface, the H atom prefers to dissolve in the first layer of the W (111) surface and the interstitial sites of the interface. The presence of vacancies at the interface facilitates H atom capture, allowing continuous adsorption of H atoms. The H atom prefers to dissolve in the first layer of the W surface and the interface, rather than in the Lu2O3 layer. Vacancy formation energy analysis shows that H atoms enhance the stability of vacancy structures, forming a stable HnVac3 complex. The electronic structure indicates that the hybridization of O-2p orbitals in the first layer with W-5d orbitals results in the formation of a W-O covalent bond. The introduction of multiple H atoms strengthens the W-H bond.