Effective adhesion between AlO_x and SiO_x is important for protective coatings and high-k films under extreme operating conditions. Here, we study the chemo-mechanical behavior of the AlO_x/SiO_x interface and its delamination mechanism using all-atom reactive molecular dynamics simulations. The structure of the interface is examined by the formation of bridge oxygen and the distribution of nanopores. The cleavage of ionic bonds during delamination and the resulting adhesion strength of the system are quantified using pull-out simulations. The results reveal the dependence of the nanopores and ionic bond formation on the oxide structure. The ionic bond density at the interface increases as the oxidation of the aluminum surface proceeds, which directly increases the adhesion strength with SiO_x. In particular, the global coordination distribution in the homogeneously grown oxide inhibits the formation of nanopores inside the aluminum substrate and contributes to extremely high adhesion strength. This reveals a fundamental relationship between physicochemical parameters and engineering mechanics for hetero-oxide structure design.

AlO _x和 SiO _x之间的有效粘附对于极端操作条件下的保护涂层和高 k 薄膜非常重要。在这里，我们研究了 AlO _x /SiO _{x的化学机械行为。}使用全原子反应分子动力学模拟的界面及其分层机制。通过桥氧的形成和纳米孔的分布来检查界面的结构。使用拉出模拟对分层过程中离子键的断裂和由此产生的系统粘附强度进行量化。结果揭示了纳米孔和离子键形成对氧化物结构的依赖性。随着铝表面氧化的进行，界面处的离子键密度增加，这直接增加了与SiO _{x的粘合强度}. 特别是，均匀生长的氧化物中的全局配位分布抑制了铝基板内纳米孔的形成，并有助于极高的粘合强度。这揭示了异氧化物结构设计的物理化学参数和工程力学之间的基本关系。