一维填充碳纳米管与二维石墨炔屈服强度的分析-analysis of yield strength of one-dimensional filled carbon nanotubes and two-dimensional graphdiyne.docxVIP

AbstractCarbon nanotubes, graphene, and graphyne are excellent with optical, electrical, magnetic, and mechanical properties, especially their composite structures are widely has broad application used on nano technology as fiber reinforced composite material, quality and gas sensors, hydrogen storage materials, micro mechanical generators, crystal diode, semiconductor equipment and so on. However, those various performances are closely related with their mechanical properties, or even directly restricts their stability and reliability. Our results mainly includes the following aspects:Molecular dynamics (MD) simulations are performed to study the mechanical properties of nanocomposite of carbon nanotube (CNT) encapsulating a silicon-fullerene-linked nanowires (SiNW). It is found that SiNW is not coaxial with CNT. Instead, it is adsorbed and hence closes to one internal side of CNT by forming strong bonds. The results show that the internal SP3 bonds can greatly enhance the limit of CNT against torsional and bending deformation. Due to the protection of CNT, the encapsulated SiNW can maintain its configuration at relatively high torsional angle. The axial Youngs modulus of the freestanding Si16NW is found to be more than half of that of bulk Si and much bigger than that of the hardest Si(1,1,1) nanowires of similar size. Furthermore, the interfacial bonds resulted in a strong enhancement of axial maximum strength of encapsulated SiNW. However, it is interesting to find that by filling Si16NW into CNT(13,0) does not enhance the axial tensile strength and elastic modulus of host CNT, while its torsional shear modulus is slightly reduced..We use molecular dynamics method and circular membrane elastic theory to study the Young’s modulus of free standing circular membrane graphene. We get the youngs modulus of graphyne is probably half of graphene. Through the membrane in the two-dimensional homogeneous strain, the systems prestress can be changed. Under the same strain,