Atomistic study of the bending properties of silicon nanowires

다국어 초록 (Multilingual Abstract)

<P><B>Abstract</B></P> <P>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.</P> <P><B>Highlights</B></P> <P> <UL> <LI> The yield mechanism of silicon nanowires depends on nanowire orientation. </LI> <LI> [1 1 1] silicon nanowires yield by a crystal-to-amorphous transition under bending. </LI> <LI> Effects of several factors on Young’s modulus are investigated. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>