Atomistic study of the bending properties of silicon nanowires

XR Zhuo and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 152, 331-336 (2018).

DOI: 10.1016/j.commatsci.2018.06.009

Molecular dynamics simulations are conducted to investigate the mechanical properties and deformation mechanism of silicon nanowires (SiNWs) under pure bending, with a focus on the effects of nanowire diameter, orientation, and cross-sectional shape. The results show that the nanowire diameter and cross-sectional shape do not influence the yield mechanism but the orientation does. In contrast to 1 0 0 and 1 1 0 SiNWs whose yield mechanism is dislocation nucleation, 1 1 1 SiNWs yield by a direct crystal-to-amorphous transition. Moreover, the activated slip plane for 1 0 0 and 1 1 0 SiNWs is different, i.e., 1 1 0 and 1 1 1 plane for 1 0 0 and 1 1 0 SiNWs, respectively. The Young's modulus of 1 0 0 and 1 1 1 SiNWs is dependent on the nanowire diameter and cross-sectional shape, whereas that of 1 1 0 SiNWs is insensitive to these factors. Furthermore, only the nanowire orientation and cross-sectional shape influence the critical bending strain of 1 0 0 and 1 1 1 SiNWs. The results presented in this work may provide valuable information for the design of nano-devices based on SiNWs.

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