| Al/α-Al_2O_3界面结合的从头算理论研究(英文) |
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| 引用本文： | 王娟,陈维平,何曾先,黄丹.Al/α-Al_2O_3界面结合的从头算理论研究(英文)[J].科学技术与工程,2009,9(3). |
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| 作者姓名： | 王娟 陈维平 何曾先 黄丹 |
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| 作者单位： | 华南理工大学机械与汽车工程学院,广州,510640 |
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| 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.
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| 关 键 词： | 从头算原理 界面 氧化铝 铝 结合 |
Ab initio Study of the Al/α-Al2O3 Bonding Character |
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| WANG Juan,CHEN Wei-ping,HE Zeng-xian,HUANG Dan.Ab initio Study of the Al/α-Al2O3 Bonding Character[J].Science Technology and Engineering,2009,9(3). |
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| Authors: | WANG Juan CHEN Wei-ping HE Zeng-xian HUANG Dan |
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| Institution: | College of Mechanical and Automotive Engineering;South China University of Technology;Guangzhou 510640;P.R.China |
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| Abstract: | 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. |
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| Keywords: | Ab initio calculation interface alumina aluminum bonding |
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