Please use this identifier to cite or link to this item: https://doi.org/10.1021/n18027284
Title: Numerical investigations into the tensile behavior of TiO2 nanowires: Structural deformation, mechanical properties, and size effects
Authors: Dai, L. 
Sow, C.H. 
Lim, C.T. 
Cheong, W.C.D.
Tan, V.B.C. 
Issue Date: 11-Feb-2009
Source: Dai, L.,Sow, C.H.,Lim, C.T.,Cheong, W.C.D.,Tan, V.B.C. (2009-02-11). Numerical investigations into the tensile behavior of TiO2 nanowires: Structural deformation, mechanical properties, and size effects. Nano Letters 9 (2) : 576-582. ScholarBank@NUS Repository. https://doi.org/10.1021/n18027284
Abstract: The mechanisms governing the tensile behavior of TiO2 nanowires were studied by molecular dynamics simulations. Nanowires below a threshold diameter of about 10 Å transformed into a completely disordered structure after thermodynamic equilibration, whereas thicker nanowires retained their crystalline core. Initial elastic tensile deformation was effected by the reconfiguration of surface atoms while larger elongations resulted in continuous cycles of Ti - O bond straightening, bond breakage, inner atomic distortion, and necking until rupture. Nanowires have much better mechanical properties than bulk TiO2. Nanowires below the threshold diameter exhibit extraordinarily high stiffness and toughness and are more sensitive to strain rate. © 2009 American Chemical Society.
Source Title: Nano Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/85502
ISSN: 15306984
DOI: 10.1021/n18027284
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