中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation
作者: Luo, Kan1, 2;  Deng, Qihuang1;  Zha, Xianhu1;  Huang, Qing1;  Francisco, Joseph S.3, 4;  Yu, Xiaohui5;  Qiao, Yingjie2;  He, Jian6;  Du, Shiyu1
关键词: stability ;  interfaces ;  density functional theory ;  mechanical properties
刊名: MOLECULAR PHYSICS
发表日期: 2015-07-18
DOI: 10.1080/00268976.2015.1014441
卷: 113, 期:13-14, 页:1794-1801
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Employing first-principles density functional theory (DFT), the structures and electronic and mechanical properties of Al(111)/ZrB2(0001) heterojunctions are investigated. It is found that both B-terminated ZrB2(0001) and Zr-terminated ZrB2(0001) can form heterojunction interfaces with Al(111) surface. The heterojunction with B-terminated ZrB2(0001) is demonstrated to be most stable by comparing the surface adhesion energies of six different heterojunction models. In the stable configurations, the Al atom is found projecting to the hexagonal hollow site of neighbouring boron layer for the B-terminated ZrB2(001), and locating at the top site of the boron atoms for Zr-terminated ZrB2(001) interface. The mechanisms of interface interaction are investigated by density of states, charge density difference and band structure calculations. It is found that covalent bonds between surface Al atoms and B atoms are formed in the B-terminated heterojunction, whereas the Al atoms and Zr atoms are stabilised by interface metallic bonds for the Zr-terminated case. Mechanical properties of Al/ZrB2 heterojunctions are also predicted in the current work. The values of moduli of Al/ZrB2 heterojunctions are determined to be between those of single crystal Al and ZrB2, which exhibit the transition of mechanical strength between two bulk phases. DFT calculations with the current models provide the mechanical properties for each heterojunction and the corresponding contributions by each type of interface in the composite materials. This work paves the way for industrial applications of Al(111)/ZrB2(0001) heterojunctions.
关键词[WOS]: GENERALIZED GRADIENT APPROXIMATION ;  ZIRCONIUM DIBORIDE ;  ZRB2-BASED CERAMICS ;  ELASTIC-MODULI ;  INTERFACES ;  ADHESION ;  ZRB2 ;  COMPOSITE ;  OXIDATION ;  HAFNIUM
语种: 英语
WOS记录号: WOS:000357933400030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146391
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Div Funct Mat & Nanodevices, Ningbo, Zhejiang, Peoples R China
2.Harbin Engn Univ, Coll Mat Sci & Chem Engn, Harbin, Heilongjiang, Peoples R China
3.Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA
4.Purdue Univ, Dept Earth & Atmospher Sci, W Lafayette, IN 47907 USA
5.Chinese Acad Sci, Inst Phys, Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China
6.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Biotechnol, Dalian, Liaoning, Peoples R China

Recommended Citation:
Luo, Kan,Deng, Qihuang,Zha, Xianhu,et al. Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation[J]. MOLECULAR PHYSICS,2015,113(13-14):1794-1801.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Luo, Kan]'s Articles
 [Deng, Qihuang]'s Articles
 [Zha, Xianhu]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Luo, Kan]‘s Articles
 [Deng, Qihuang]‘s Articles
 [Zha, Xianhu]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace