Abstract
Molecular dynamics simulations using a three-body potential show that the melting and mechanical behaviors of silicon nanowires are strongly dependent on their cross-section area. For the wire with a small cross-section area, rearrangements of surface atoms greatly affect thermal stability in a relatively low temperature regime. For these wires with a relatively large area, while some surface atoms adjust their positions, most of the interior atoms hold their tetrahedra packing patterns. At a high temperature, the accumulation of structural disorder can quickly extend into the entire wire, which resembles the melting of the bulk phase. By applying the uniaxial tensile, these silicon nanowires present the typical mechanical behavior of plastic materials. The atomic local stress in the necking region is apparently larger than that outside of the necking region. As the cross-section area becomes large, both the yield strength and tensile strength increase. With the increasing temperature, the elasticity decreases significantly.
Highlights
Silicon nanowires (Si NWs) present distinguished properties differing from their bulk counterparts owing to their high surface/volume ratio [1]
Si NWs have been widely considered as suitable units, which can be integrated in functional devices including biosensors [2,3], thermoelectrics [4,5], transistors [6], resonators [7] and electrode materials for energy storage devices [8]. When these nanowires are used in the nano-electromechanical system (NEMS) as active components, such as nanorelays, nanoresonators, or switches (ON-OFF devices), the mechanical properties play an essential role in the reliability and manufacturability of these nano-devices under processing and working conditions
Young’s modulus has been measured to study the size and temperature effect on the structures of the nanowires by utilizing many experimental approaches based on the Atomic Force Microscope (AFM), Electron Microscope (EM) or Optical Microscope (OM) [22,23,24]
Summary
Silicon nanowires (Si NWs) present distinguished properties differing from their bulk counterparts owing to their high surface/volume ratio [1]. Si NWs have been widely considered as suitable units, which can be integrated in functional devices including biosensors [2,3], thermoelectrics [4,5], transistors [6], resonators [7] and electrode materials for energy storage devices [8] When these nanowires are used in the nano-electromechanical system (NEMS) as active components, such as nanorelays, nanoresonators, or switches (ON-OFF devices), the mechanical properties play an essential role in the reliability and manufacturability of these nano-devices under processing and working conditions. The effects of crosssection area and temperature on thermal stability and mechanical behaviors were mainly observed through the analysis of energy; atomic level stress; pair distribution function; and the relationship between moduli, stress and strain, as well as atomic packing images
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