First-principles calculations of the twin boundary energies and adhesion energies of interfaces for cubic face-centered transition-metal nitrides and carbides

Tengfei Li; Tianmo Liu; Hongmei Wei; Shahid Hussain; Jinxing Wang; Wen Zeng; Xianghe Peng; Zhongchang Wang

doi:10.1016/j.apsusc.2015.07.189

First-principles calculations of the twin boundary energies and adhesion energies of interfaces for cubic face-centered transition-metal nitrides and carbides

Tengfei Li
, Tianmo Liu^*
, Hongmei Wei
, Shahid Hussain
, Jinxing Wang
, Wen Zeng
, Xianghe Peng
, Zhongchang Wang

^*Corresponding author for this work

Chongqing University
Tohoku University

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

37 Scopus citations

Abstract

The twin boundary energies of TiN, ZrN, HfN, TiC, ZrC, HfC, VC, NbC and TaC and the adhesion energies of twin interfaces and interfaces of TiN/ZrN, VC/TiC and TiN/TiC were calculated using first-principles methods. A new route in the preparation of mechanically superhard films has been proposed by introducing twin into the multilayer of transition-metal nitrides and carbides.

Original language	English
Pages (from-to)	1132-1135
Number of pages	4
Journal	Applied Surface Science
Volume	355
DOIs	https://doi.org/10.1016/j.apsusc.2015.07.189
State	Published - 15 Nov 2015
Externally published	Yes

Keywords

First-principle calculation
Hardness
Interface structure
Multilayer thin films
Twinning

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10.1016/j.apsusc.2015.07.189

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title = "First-principles calculations of the twin boundary energies and adhesion energies of interfaces for cubic face-centered transition-metal nitrides and carbides",

abstract = "The twin boundary energies of TiN, ZrN, HfN, TiC, ZrC, HfC, VC, NbC and TaC and the adhesion energies of twin interfaces and interfaces of TiN/ZrN, VC/TiC and TiN/TiC were calculated using first-principles methods. A new route in the preparation of mechanically superhard films has been proposed by introducing twin into the multilayer of transition-metal nitrides and carbides.",

keywords = "First-principle calculation, Hardness, Interface structure, Multilayer thin films, Twinning",

author = "Tengfei Li and Tianmo Liu and Hongmei Wei and Shahid Hussain and Jinxing Wang and Wen Zeng and Xianghe Peng and Zhongchang Wang",

year = "2015",

month = nov,

day = "15",

doi = "10.1016/j.apsusc.2015.07.189",

language = "英语",

volume = "355",

pages = "1132--1135",

journal = "Applied Surface Science",

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T1 - First-principles calculations of the twin boundary energies and adhesion energies of interfaces for cubic face-centered transition-metal nitrides and carbides

AU - Li, Tengfei

AU - Liu, Tianmo

AU - Wei, Hongmei

AU - Hussain, Shahid

AU - Wang, Jinxing

AU - Zeng, Wen

AU - Peng, Xianghe

AU - Wang, Zhongchang

PY - 2015/11/15

Y1 - 2015/11/15

N2 - The twin boundary energies of TiN, ZrN, HfN, TiC, ZrC, HfC, VC, NbC and TaC and the adhesion energies of twin interfaces and interfaces of TiN/ZrN, VC/TiC and TiN/TiC were calculated using first-principles methods. A new route in the preparation of mechanically superhard films has been proposed by introducing twin into the multilayer of transition-metal nitrides and carbides.

AB - The twin boundary energies of TiN, ZrN, HfN, TiC, ZrC, HfC, VC, NbC and TaC and the adhesion energies of twin interfaces and interfaces of TiN/ZrN, VC/TiC and TiN/TiC were calculated using first-principles methods. A new route in the preparation of mechanically superhard films has been proposed by introducing twin into the multilayer of transition-metal nitrides and carbides.

KW - First-principle calculation

KW - Hardness

KW - Interface structure

KW - Multilayer thin films

KW - Twinning

UR - https://www.scopus.com/pages/publications/84944312830

U2 - 10.1016/j.apsusc.2015.07.189

DO - 10.1016/j.apsusc.2015.07.189

M3 - 文章

AN - SCOPUS:84944312830

SN - 0169-4332

VL - 355

SP - 1132

EP - 1135

JO - Applied Surface Science

JF - Applied Surface Science

ER -

First-principles calculations of the twin boundary energies and adhesion energies of interfaces for cubic face-centered transition-metal nitrides and carbides

Abstract

Keywords

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