The defects on oxide film surface are very important, and they would occur when the film is peeled or scratched. The periodic DFT calculations have been performed on Al₂O₃ surface to model the influences of various point-defects. Three kinds of point defect surfaces (vacancy, inversion, substitution) are considered, and the molecular H₂O dissociation and the transition state are calculated. The predicted formation energy of O vacancy is 8.30 eV, whereas that corresponding to the formation of Al vacancy is found to be at least a 55% larger. On the vacancy point defect surfaces, upward H₂O molecule surfaces prefer to occur chemical reaction, leading the surfaces to be hydroxylated. And then the D-Cl-substitution-Al surface is corroded, which suggests a Cl adsorption induced failure mechanism of the oxide film. At last, the process of H₂O dissociation on the OH-substitution-Al surfaces with four or five transition paths are discussed.

氧化膜表面的缺陷非常重要，当膜被剥落或刮擦时会发生。已经在Al ₂ O ₃表面上进行了周期性DFT计算，以模拟各种点缺陷的影响。考虑了三种点缺陷表面（空位，倒位，取代），并计算了分子的H ₂ O离解和过渡态。O空位的预测形成能为8.30eV，而与Al空位的形成相对应的预测能量至少大55％。在空位缺陷表面上，向上H ₂O分子表面倾向于发生化学反应，导致表面被羟基化。然后腐蚀D-Cl-取代-Al表面，表明Cl吸附引起的氧化膜破坏机理。最后，讨论了在具有四个或五个过渡路径的OH-取代-Al表面上H ₂ O的离解过程。