First-principles prediction of the hardness of fluorite TiO2

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

Research output: Journal article publicationJournal articleAcademic researchpeer-review

9 Citations (Scopus)


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 languageEnglish
Pages (from-to)79-81
Number of pages3
JournalPhysica B: Condensed Matter
Issue number1
Publication statusPublished - 15 Jan 2009


  • Ab-initio
  • Hard material
  • Mechanical properties
  • TiO 2

ASJC Scopus subject areas

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


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