L. Dai1, V.B.C. Tan1,2, C.H. Sow1,3, C.T. Lim1,2,4, W.C.D. Cheong5
The International Conference on Computational & Experimental Engineering and Sciences, Vol.9, No.3, pp. 151-162, 2009, DOI:10.3970/icces.2009.009.151
Abstract The mechanisms governing the tensile response of TiO2 nanowires were studied by molecular dynamics simulations. The free side surfaces of the nanowires were found to be undulating because atoms near the free surface were relaxed into a disordered state during thermodynamic equilibration. For wires below a threshold diameter of around 10 Å, this free surface effect extends throughout the entire wire, resulting in a complete lack of ordered structure. For thick nanowires, the core of the wire retains a crystalline structure. The thicker the wire, the larger the crystalline core and the more dominant is its More >