Cr对ZrO<sub>2</sub>/Ni热障涂层界面结合的影响

尚家香; 王福合; 徐惠彬

Cr对ZrO₂/Ni热障涂层界面结合的影响

1.
北京航空航天大学材料科学与工程学院北京 100083
2. 首都师范大学物理系, 北京 100037

基金项目: 国家自然科学基金资助项目(50371003); 全国博士学位论文作者专项基金资助项目(200334)

详细信息

作者简介:
尚家香 (1963-),女,河南卫辉人,副教授, shangjx@buaa.edu.cn.

中图分类号: TG 1111
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出版历程
- 收稿日期: 2004-04-28
- 网络出版日期: 2004-10-31

Effect of Cr on ZrO₂/Ni thermal barrier coatings interface cohesion

1.
School of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
2. Department of Physics, Capital Normal University, Beijing 100037, China

摘要

摘要: 热障涂层广泛用于航空、航天领域,涂层与基体的界面结合强弱是决定涂层寿命的一个关键因素.为了提高其使用寿命,必须要求涂层与基体的界面有较好的结合.利用密度泛函理论框架下的第一性原理离散变分(DV)方法研究了ZrO₂Ni热障涂层界面的能量学和电子结构,讨论了替位型掺杂的Cr在ZrO₂Ni热障涂层界面中的作用.结果表明:Cr容易偏聚于界面处(偏聚能达6.03eV),Cr使得体系结合能增加,体系更稳定,有利于界面的结合;界面处原子电荷占据数和电荷密度计算表明:加入Cr后跨界面方向的电荷密度增加,同时也使得界面内电荷密度增加,这有利于跨界面方向的以及沿界面方向的成键,从而加强了涂层与基体材料的结合.
- 热障涂层 /
- 电荷密度 /
- 第一性原理 /
- 界面结合
Abstract: The thermal barrier coatings (TBC) are widely used in aeronautics and astronautics industry. The cohesion between the coatings and substrate is a vital effect in determining the TBC lifetime. The interface cohesion must strong enough in order to have longer lifetime. Based on density functional theory the first-principles discrete variational (DV) method was used to study the thermal barrier coating. The energy and electronic structure of the Cr-doped interface of TBCs (ZrO₂Ni) were investigated. Result shows that after adding Cr on the interface, the system’s energy is reduced. The segregation energy of Cr is 6.03 eV. This means the system is more stable when Cr atom segregates on interface than that of clean system. Further analysis shows that the interface’s charge-density is increased after adding Cr, this is propitious to bond on the direction of spanning the interface, thereby the bonds between the substrate Ni and ZrO₂ are enhanced; the bonds between atoms neighboring to Cr atom in plane are also enhanced.
- heat barrier coats /
- charge density /
- first-principles /
- interface cohesion

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