Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报

ZHONGGUO YOUSEJINSHU XUEBAO

第23卷    第11期    总第176期    2013年11月

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文章编号:1004-0609(2013)11-3154-11
内氧化Cu/Al2O3界面热力学与杂质效应
江 勇1, 2,蓝国强1,王怡人1,周松松1

(1. 中南大学 材料科学与工程学院,长沙 410083;
2. 中南大学 有色金属材料教育部重点实验室,长沙 410083
)

摘 要: 基于第一性原理方法,研究温度、原子化学配比、Al 活度、O活度和杂质偏聚对内氧化Cu/Al2O3界面的影响作用。计算得到的界面相图及相应能量学结果表明:界面平衡相结构随制备气氛的变化而变化;富O相界面的结合强度最高,富Al相界面的结合强度其次,它们均约3倍于理想化学配比相界面的结合强度;杂质S对界面的危害性明显,对富Al相和理想配比相界面具有强烈的偏聚能力,且严重削弱界面强度(约可达65%),并降低氧化铝颗粒尺寸的稳定性,但S不能向富O 相界面偏聚;相较于S,另一种杂质P向富Al相和理想配比相界面的偏聚能力不强,偏聚后对界面的危害性也较S弱。但P能向富O相界面偏聚,使界面强度严重降低。

 

关键词: Cu/Al2O3界面;内氧化;结合强度;杂质偏聚;第一性原理

Interfacial thermodynamics and impurity effects on internally oxidized Cu/Al2O3 interface
JIANG Yong1, 2, LAN Guo-qiang1, WANG Yi-ren1, ZHOU Song-song1

1. School of Materials Science and Engineering, Central South University, Changsha 410083, China;
2. Key Laboratory of Nonferrous Metal Materials, Ministry of Education, Central South University, Changsha 410083, China

Abstract:Based on the first-principles study, the effects of temperature, interfacial stoichiometry, Al activity, O activity and impurity segregation on the internally oxidized Cu/Al2O3 interface were studied. The calculated interfacial phase diagrams and corresponding energetics suggest that, the equilibrium interface structure varies with the ambient; the O-rich type interface, followed by the Al-rich type, has significantly stronger adhesion than its stoichiometric counterpart. Impurity S strongly segregates to Al-rich and stoichiometric type interfaces, degrades the adhesion (up to about 65%) and also reduces the size stability of alumina particles in Cu, while the O-rich interface is immunized from S segregation. P, as another common impurity in Cu, has a limited capability to segregate to the Al-rich and the stoichiometric interfaces, but it can segregate to the O-rich interface and reduce the adhesion seriously.

 

Key words: Cu/Al2O3 interface; internal oxidation; adhesion strength; impurity segregation; first principles

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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