Al/α-Al2O3界面结合的从头算理论研究

摘要

在从头算原理的基础上,利用平板模型和晶体堆积规则研究了Al/α-Al2O3界面.考虑了三种典型的界面构型Al(111)/α-Al2O3(0001)、Al(111)/α-Al2O3(1120)和 Al(111)/α-Al2O3(0112),目的是考察Al/Al2O3界面结合的本质.模拟结果与已有的实验符合良好.%An ab initio study is conducted of the Al/α-Al2O3 interface using bulklike slabs and taking into account the effects of stacking sequence. Three typical candidate interface geometries are considered, including Al(111)/α-Al2O3(0001), Al(111)/α-Al2O3(0112) and Al(111)/α-Al2O3(0112). The major purpose is to determine the nature of interfacial bonding character. The simulation results are in reasonable agreement with published measured data.