Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/27602
Title: First-principles prediction of the hardness of fluorite TiO2
Authors: Lu, W
Wang, H
Hu, Y
Huang, H 
Gu, H
Keywords: Ab-initio
Hard material
Mechanical properties
TiO2
Issue Date: 2009
Publisher: Elsevier Science Bv
Source: Physica b : condensed matter, 2009, v. 404, no. 1, p. 79-81 How to cite?
Journal: Physica B: Condensed Matter 
Abstract: We present first-principles calculations on the elastic constants, ideal tensile and shear strengths of cubic TiO2 with a fluorite structure (f-TiO2). The results show that f-TiO2 is mechanically stable at the ground-state structure. Both shear modulus and value of hardness predicted indicate that the hardness of f-TiO2 is comparable with TiN but is lower than TiB2. The ideal shear strength results suggest that the hardness of f-TiO2 is reduced because of the lower stress on the shear (1 1 1) 〈1 1̄ 0〉 slip system.
URI: http://hdl.handle.net/10397/27602
DOI: 10.1016/j.physb.2008.10.012
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