QQ客服 官方微博 反馈留言

	Atomistic thermodynamic simulation of ag/al2o3 interfaces under o-2 pressure
	Feng Ji-Wei; Zhang Wen-Qing; Jiang Wan
刊名	Journal of inorganic materials
	2007
卷号	22期号:1页码:119-122
关键词	Metal/alumina interface First-principles calculation Ab initio thermodynamics
ISSN号	1000-324X
通讯作者	Feng ji-wei(jwfeng@mail.sic.ac.cn)
英文摘要	Ag/alpha-al2o3 interfaces of o-, al-, and al2-termination were calculated by an ab initio method. the dependence of the stability of the interfaces on o-2 partial pressure at 1300k was built through the so-called ab initio thermodynamics. two approaches were performed to bridge the gap between ab initio calculation and real experimental condition, corresponding to analyzing data based on either al chemical potential or o chemical potential respectively. the approaches caused a 4 order of magnitude difference of the o-2 partial pressure at which interfacial structure transits from al-termination to o-termination. further analysis shows that the real transitional point should fall in between the results from the two approaches, and the result based directly on al chemical potential is closer to the real point. our results show the same trend of interfacial stability in comparision with the reported wetting experiments, and the predicted transitional points for different terminations are also close to experimental one.
WOS关键词	AB-INITIO ; ADHESION ; PSEUDOPOTENTIALS
WOS研究方向	Materials Science
WOS类目	Materials Science, Ceramics
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000243768600024
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2382792
专题	中国科学院大学
通讯作者	Feng Ji-Wei
作者单位	1.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Feng Ji-Wei,Zhang Wen-Qing,Jiang Wan. Atomistic thermodynamic simulation of ag/al2o3 interfaces under o-2 pressure[J]. Journal of inorganic materials,2007,22(1):119-122.
APA	Feng Ji-Wei,Zhang Wen-Qing,&Jiang Wan.(2007).Atomistic thermodynamic simulation of ag/al2o3 interfaces under o-2 pressure.Journal of inorganic materials,22(1),119-122.
MLA	Feng Ji-Wei,et al."Atomistic thermodynamic simulation of ag/al2o3 interfaces under o-2 pressure".Journal of inorganic materials 22.1(2007):119-122.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。