creating knowledge for future

 
       

An international journal publishing high quality articles in all areas of science.

 
 
   
Browse Articles
 
         
  Journal Links
 
                  
   
 
  Sci. Lett. J. 2016, 5: 232  
  Research Article
  Full Text
Mechanical properties of anatase TiO2 with point defects studied from first-principles  
  Wen-Hu Wu, Jiu-Ren Yin, Wei Xie, Ping Zhang, Yan-Huai Ding  
     
Institute of Rheology Mechanics, Xiangtan University, Hunan 411105, China
   
  Abstract  
  Mechanical properties of anatase TiO2 containing point defects have been investigated by using first-principles with the software package CASTEP of Material Studio. Four types of point defects including Ti vacancy, O vacancy, Ti interstitial and O interstitial defects are introduced into anatase TiO2 and the lattice constants, elastic constant, bulk modulus and shear modulus of anatase TiO2 are calculated, respectively. The effects of point defects on the mechanical properties of anatase TiO2 are discussed.  
     
  Keywords  
  TiO2; Mechanical properties; Point defect; First-principles  
     
   
     
 
  © 2016 Cognizure