Al/α-Al_2O_3界面结合的从头算理论研究(英文)

Ab initio Study of the Al/α-Al_2O_3 Bonding Character

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(110)和Al(111)/α-Al2O3(012),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 （11 20） and Al（ 111 ）/α-Al2O3 （01 12）. The major purpose is to determine the nature of interracial bonding character. The simulation results are in reasonable agreement with published measured data.