Abstract In this study, the evolution of ordering in liquid Al adjacent to α-Al2O3 substrates with (0 0 0 1) and ( 11 2 - 0 ) surface orientations was examined using a reactive force field (ReaxFF) and molecular dynamics (MD) simulation. It is found that atoms from the liquid would first form a layer at the (0001) or ( 11 2 - 0 ) interfaces to fulfill the crystal periodicity. Atoms in this layer adopt the in-plane structure of the substrate and lack mobility. Once the crystal periodicity is fulfilled, liquid layers near the (0 0 0 1) interface exhibit an in-plane structure similar to the (1 1 1) plane in face-centered cubic (FCC) Al, while liquid layers near the ( 11 2 - 0 ) interface show a hexagonal structure. Distances between neighboring liquid layers do not show a dependence on temperature, but the extent of ordering in liquid Al increases with decreasing temperature.

中文翻译：

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α-Al2O3/Al 固液界面上液体排序的取向依赖性：分子动力学研究

摘要 在这项研究中，使用反作用力场 (ReaxFF) 和分子动力学 (MD) 研究了与具有 (0 0 0 1) 和 ( 11 2 - 0 ) 表面取向的 α-Al2O3 基底相邻的液态铝中有序性的演变。模拟。发现来自液体的原子首先会在（0001）或（11 2 - 0）界面形成一层以实现晶体周期性。该层中的原子采用衬底的面内结构，缺乏迁移率。一旦满足晶体周期性，(0 0 0 1) 界面附近的液层表现出类似于面心立方 (FCC) Al 中的 (1 1 1) 面的面内结构，而靠近 ( 11 2 - 0 ) 界面呈现六边形结构。相邻液层之间的距离不表现出对温度的依赖性，