| Abstrakt: |
Titanium dioxide nanotubes (TiO2 NTs) exhibit superior biomechanical compatibility compared to artificial biomaterials. In this study, we employed density functional theory (DFT) calculations using the generalized gradient approximation (GGA) to determine the elastic-plastic regions and Young's moduli of TiO2 NTs. Following the optimization process, our findings reveal that the Ti-O bond lengths differ depending on whether they are inside or outside bonds, ranging from 1.85 to 2.05 angstrom. Notably, TiO2 NTs demonstrate a low elastic modulus of approximately 29–38 GPa when subjected to strains between −2% and 2% along the central axis of the nanotube. Regarding the elastic-plastic regions, the first critical point ( c 1) is reached at around 20% strain for the (8,8) TiO2 NT, suggesting that it will transition out of the elastic region faster than the others under uniaxial strain. Additionally, the total density of state (DOS) analysis indicates that all of these structures exhibit semiconductor properties. In this study, using density functional theory, in the range of –2% to 2% applied strain along the central axis of the nanotube, TiO2 NTs have a low elastic modulus of about 29–38 GPa. In terms of elastic-plastic regions, the first critical point ( c 1 ) occurs nearly 20% strain of (8,8) TiO2 NT, indicates that by applying uniaxial strain, it will come out of the elastic region faster than the others. [ABSTRACT FROM AUTHOR] |
