Deformation of silicon nanowires studied by molecular dynamics simulations
J Guenole and J Godet and S Brochard, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 074003 (2011).
The effect of various parameters such as temperature or surface state on the very first stages of plasticity in semiconductor nanowires has been investigated by molecular dynamics simulations. In particular, the role of edge and surface reconstructions has been analyzed and discussed in detail. To this end, square nanowires with the 0 0 1 and 1 2 3 axis and various side surfaces have been considered. In general, the onset of plasticity appears from the NW edges at very high stresses. However, when surface reconstructions make surface steps at the intersection of the slip plane and the NW surface, the step can favor the dislocation nucleation from surfaces. This study raises the role of the detailed geometry of the surfaces and edges on the onset of plasticity in nanostructures.
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