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Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation
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
2015-07-18
DOI10.1080/00268976.2015.1014441
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
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; ZIRCONIUM DIBORIDE ; ZRB2-BASED CERAMICS ; ELASTIC-MODULI ; INTERFACES ; ADHESION ; ZRB2 ; COMPOSITE ; OXIDATION ; HAFNIUM
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.
语种英语
WOS记录号WOS:000357933400030
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146391
专题中国科学院大连化学物理研究所
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
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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.
APA Luo, Kan.,Deng, Qihuang.,Zha, Xianhu.,Huang, Qing.,Francisco, Joseph S..,...&Du, Shiyu.(2015).Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation.MOLECULAR PHYSICS,113(13-14),1794-1801.
MLA Luo, Kan,et al."Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation".MOLECULAR PHYSICS 113.13-14(2015):1794-1801.
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