Atomistic Investigation on the Mechanical Properties and Failure Behavior of Zinc Blende Cadmium Selenide (CdSe) Nanowire
英文摘要：
The mechanical properties of Cadmium Selenide (CdSe) nanowire is an emerging issue due to its application in semiconductor and optoelectronics industries. In this paper, we conducted molecular dynamics (MD) simulations to investigate the temperature-dependent mechanical properties and failure behavior of Zinc-Blende (ZB) CdSe nanowire under uniaxial tensile deformation. We employed Stillinger-Weber (SW) potential to describe the inter-atomic interactions. The effect of variation of temperatures (100 K-600 K), sizes, and crystal orientation on the tensile response of the CdSe nanowires is investigated. Our simulation results suggest that both ultimate tensile strength and Youngs modulus of CdSe have an inverse relationship with temperature. From 100K to 600K, the ZB CdSe exhibits brittle type failure thus there is no brittle to ductile transition temperature found. Results also suggest that size has a significant effect on the mechanical properties of CdSe nanowire. It has been found that as the cross-sectional area increases both ultimate tensile stress and Youngs modulus increases as well. The [111] oriented ZB CdSe shows the largest ultimate tensile strength, Youngs modulus and fracture toughness whereas the values are lowest for [100] orientation. The [110] orientation shows the largest failure strain compared to other orientations. Finally, failure mechanisms of CdSe nanowire are also investigated at 100K and 600K. We noticed that at 100K temperature [100] oriented ZB CdSe fails along {111} cleavage plane however in the case of 600 K temperature, both {111} and {100} planes are activated and cause fracture of CdSe nanowire at lower strain value. This study can guide to design ZB CdSe based solar cell, optoelectronic and semiconductor devices by presenting a comprehensive understanding of the mechanical and fracture characteristics of this nanowire.
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