Ab initio study of the bonding and elastic properties of Ti2CdC

Yuelei Bai; Xiaodong He; Mingwei Li; Yue Sun; Chuncheng Zhu; Yibin Li

doi:10.1016/j.solidstatesciences.2009.10.019

Ab initio study of the bonding and elastic properties of Ti₂CdC

Yuelei Bai
, Xiaodong He^*
, Mingwei Li
, Yue Sun
, Chuncheng Zhu
, Yibin Li

^*Corresponding author for this work

School of Astronautics

Harbin Institute of Technology
Harbin Institute of Technology
Harbin Normal University

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

40 Scopus citations

Abstract

The chemical bonding and elastic properties of Ti₂CdC were investigated by means of a first-principles pseudopotential total energy method. The calculated results for the lattice constants and internal coordinate agree with experimental values very well. Ti₂CdC is conducting, and the Cd-d states have little effect on the chemical bonding. The elastic properties were estimated from the individual elastic constants by Voigt approximation. The calculated shear-modulus of Ti₂CdC, 70 GPa, is the lowest value among all MAX phases. The lower shear-modulus and shear-modulus-to-bulk-modulus ratio are related to the weaker Ti-Cd bond, which indicates the lower coefficient of friction. This suggests that Ti₂CdC would be a potential electrical frictional material.

Original language	English
Pages (from-to)	144-147
Number of pages	4
Journal	Solid State Sciences
Volume	12
Issue number	1
DOIs	https://doi.org/10.1016/j.solidstatesciences.2009.10.019
State	Published - Jan 2010

Keywords

Elastic property
Electrical friction
First-principle calculation
TiCdC

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10.1016/j.solidstatesciences.2009.10.019

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title = "Ab initio study of the bonding and elastic properties of Ti2CdC",

abstract = "The chemical bonding and elastic properties of Ti2CdC were investigated by means of a first-principles pseudopotential total energy method. The calculated results for the lattice constants and internal coordinate agree with experimental values very well. Ti2CdC is conducting, and the Cd-d states have little effect on the chemical bonding. The elastic properties were estimated from the individual elastic constants by Voigt approximation. The calculated shear-modulus of Ti2CdC, 70 GPa, is the lowest value among all MAX phases. The lower shear-modulus and shear-modulus-to-bulk-modulus ratio are related to the weaker Ti-Cd bond, which indicates the lower coefficient of friction. This suggests that Ti2CdC would be a potential electrical frictional material.",

keywords = "Elastic property, Electrical friction, First-principle calculation, TiCdC",

author = "Yuelei Bai and Xiaodong He and Mingwei Li and Yue Sun and Chuncheng Zhu and Yibin Li",

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T1 - Ab initio study of the bonding and elastic properties of Ti2CdC

AU - Bai, Yuelei

AU - He, Xiaodong

AU - Li, Mingwei

AU - Sun, Yue

AU - Zhu, Chuncheng

AU - Li, Yibin

PY - 2010/1

Y1 - 2010/1

N2 - The chemical bonding and elastic properties of Ti2CdC were investigated by means of a first-principles pseudopotential total energy method. The calculated results for the lattice constants and internal coordinate agree with experimental values very well. Ti2CdC is conducting, and the Cd-d states have little effect on the chemical bonding. The elastic properties were estimated from the individual elastic constants by Voigt approximation. The calculated shear-modulus of Ti2CdC, 70 GPa, is the lowest value among all MAX phases. The lower shear-modulus and shear-modulus-to-bulk-modulus ratio are related to the weaker Ti-Cd bond, which indicates the lower coefficient of friction. This suggests that Ti2CdC would be a potential electrical frictional material.

AB - The chemical bonding and elastic properties of Ti2CdC were investigated by means of a first-principles pseudopotential total energy method. The calculated results for the lattice constants and internal coordinate agree with experimental values very well. Ti2CdC is conducting, and the Cd-d states have little effect on the chemical bonding. The elastic properties were estimated from the individual elastic constants by Voigt approximation. The calculated shear-modulus of Ti2CdC, 70 GPa, is the lowest value among all MAX phases. The lower shear-modulus and shear-modulus-to-bulk-modulus ratio are related to the weaker Ti-Cd bond, which indicates the lower coefficient of friction. This suggests that Ti2CdC would be a potential electrical frictional material.

KW - Elastic property

KW - Electrical friction

KW - First-principle calculation

KW - TiCdC

UR - https://www.scopus.com/pages/publications/72949099268

U2 - 10.1016/j.solidstatesciences.2009.10.019

DO - 10.1016/j.solidstatesciences.2009.10.019

M3 - 文章

AN - SCOPUS:72949099268

SN - 1293-2558

VL - 12

SP - 144

EP - 147

JO - Solid State Sciences

JF - Solid State Sciences

IS - 1

ER -

Ab initio study of the bonding and elastic properties of Ti₂CdC

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Keywords

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