First-principles prediction of the hardness of fluorite TiO2

✍ Scribed by Wei Lu; Hai Wang; Yongming Hu; Haitao Huang; Haoshuang Gu

• Book ID: 103885977
• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 190 KB
• Volume: 404
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2008.10.012

✦ Synopsis

We present first-principles calculations on the elastic constants, ideal tensile and shear strengths of cubic TiO 2 with a fluorite structure (f-TiO 2 ). The results show that f-TiO 2 is mechanically stable at the ground-state structure. Both shear modulus and value of hardness predicted indicate that the hardness of f-TiO 2 is comparable with TiN but is lower than TiB 2 . The ideal shear strength results suggest that the hardness of f-TiO 2 is reduced because of the lower stress on the shear (111) /11 ¯0S slip system.