CAJ | 학술논문

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.
재종두산원리적기출상,이용평판모형화정체퇴적규칙연구료Al/α-Al2O3계면.고필료삼충전형적계면구형Al(111)/α-Al2O3(0001)、Al(111)/α-Al2O3(1120)화 Al(111)/α-Al2O3(0112),목적시고찰Al/Al2O3계면결합적본질.모의결과여이유적실험부합량호.
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.