Atomic structures and electronic properties of interfaces between aluminum and carbides/nitrides: A first-principles study

Zijun Lin; Xianghe Peng; Tao Fu; Yinbo Zhao; Chao Feng; Cheng Huang; Zhongchang Wang

doi:10.1016/j.physe.2017.01.025

Atomic structures and electronic properties of interfaces between aluminum and carbides/nitrides: A first-principles study

Zijun Lin, Xianghe Peng, Tao Fu, Yinbo Zhao, Chao Feng, Cheng Huang, Zhongchang Wang

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).

Original language	English
Pages (from-to)	15-20
Number of pages	6
Journal	Physica E: Low-Dimensional Systems and Nanostructures
Volume	89
DOIs	https://doi.org/10.1016/j.physe.2017.01.025
Publication status	Published - 2017 May 1

Keywords

Adhesion energy
Atomic structure
Electronic properties
First-principles calculation
Metal/ceramic interface

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics

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Atomic structures and electronic properties of interfaces between aluminum and carbides/nitrides : A first-principles study. / Lin, Zijun; Peng, Xianghe; Fu, Tao; Zhao, Yinbo; Feng, Chao; Huang, Cheng; Wang, Zhongchang.

In: Physica E: Low-Dimensional Systems and Nanostructures, Vol. 89, 01.05.2017, p. 15-20.

Research output: Contribution to journal › Article › peer-review

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abstract = "We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).",

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T2 - A first-principles study

AU - Lin, Zijun

AU - Peng, Xianghe

AU - Fu, Tao

AU - Zhao, Yinbo

AU - Feng, Chao

AU - Huang, Cheng

AU - Wang, Zhongchang

PY - 2017/5/1

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N2 - We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).

AB - We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).

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KW - Atomic structure

KW - Electronic properties

KW - First-principles calculation

KW - Metal/ceramic interface

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