First-principles prediction of the hardness of fluorite TiO2

Wei Lu; Hai Wang; Yongming Hu; Haitao Huang; Haoshuang Gu

doi:10.1016/j.physb.2008.10.012

First-principles prediction of the hardness of fluorite TiO₂

Wei Lu, Hai Wang, Yongming Hu, Haitao Huang, Haoshuang Gu

Research output: Journal article publication › Journal article › Academic research › peer-review

9 Citations (Scopus)

Abstract

We present first-principles calculations on the elastic constants, ideal tensile and shear strengths of cubic TiO2with a fluorite structure (f-TiO2). The results show that f-TiO2is mechanically stable at the ground-state structure. Both shear modulus and value of hardness predicted indicate that the hardness of f-TiO2is comparable with TiN but is lower than TiB2. The ideal shear strength results suggest that the hardness of f-TiO2is reduced because of the lower stress on the shear (1 1 1) 〈1 1̄ 0〉 slip system.

Original language	English
Pages (from-to)	79-81
Number of pages	3
Journal	Physica B: Condensed Matter
Volume	404
Issue number	1
DOIs	https://doi.org/10.1016/j.physb.2008.10.012
Publication status	Published - 15 Jan 2009

Keywords

Ab-initio
Hard material
Mechanical properties
TiO 2

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Electrical and Electronic Engineering

More information

10.1016/j.physb.2008.10.012

Cite this

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abstract = "We present first-principles calculations on the elastic constants, ideal tensile and shear strengths of cubic TiO2with a fluorite structure (f-TiO2). The results show that f-TiO2is mechanically stable at the ground-state structure. Both shear modulus and value of hardness predicted indicate that the hardness of f-TiO2is comparable with TiN but is lower than TiB2. The ideal shear strength results suggest that the hardness of f-TiO2is reduced because of the lower stress on the shear (1 1 1) 〈1 {\=1} 0〉 slip system.",

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AU - Lu, Wei

AU - Wang, Hai

AU - Hu, Yongming

AU - Huang, Haitao

AU - Gu, Haoshuang

PY - 2009/1/15

Y1 - 2009/1/15

N2 - We present first-principles calculations on the elastic constants, ideal tensile and shear strengths of cubic TiO2with a fluorite structure (f-TiO2). The results show that f-TiO2is mechanically stable at the ground-state structure. Both shear modulus and value of hardness predicted indicate that the hardness of f-TiO2is comparable with TiN but is lower than TiB2. The ideal shear strength results suggest that the hardness of f-TiO2is reduced because of the lower stress on the shear (1 1 1) 〈1 1̄ 0〉 slip system.

AB - We present first-principles calculations on the elastic constants, ideal tensile and shear strengths of cubic TiO2with a fluorite structure (f-TiO2). The results show that f-TiO2is mechanically stable at the ground-state structure. Both shear modulus and value of hardness predicted indicate that the hardness of f-TiO2is comparable with TiN but is lower than TiB2. The ideal shear strength results suggest that the hardness of f-TiO2is reduced because of the lower stress on the shear (1 1 1) 〈1 1̄ 0〉 slip system.

KW - Ab-initio

KW - Hard material

KW - Mechanical properties

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DO - 10.1016/j.physb.2008.10.012

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JO - Physica B: Condensed Matter

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