Research On The Performance Of Si Filled Carbon Nanotubes

Carbon nanotubes(CNT)have been envisaged to be filled with other materials to obtain better strength,elasticity and isotropy,so as to create new materials with stronger durability.In this paper,the classical molecular mechanics method is used to simulate the deformation behavior of Si NW @ CNT composite structure with silicon nanowires(Si NW)embedded in carbon nanotubes(CNT)under tension.First,the Si NW embedded in the CNT was stretched,and it was found that it can increase the maximum tensile strength of the zigzag CNT but reduce its maximum tensile deformation,while the armchair CNT is just the opposite.In addition,the maximum tensile strain of Si NW @ CNT has little to do with the diameter of CNT,but it is mainly related to the chirality of CNT.For hollow CNT and Si NW @ CNT,the tensile strength is related to the diameter and chirality,and the smaller the diameter,the larger the tensile strength.Secondly,the compression characteristics of CNT and Si NW @ CNT under different tube diameters and different compression rates are also compared.The study found that both the pipe diameter and the compression rate have a certain effect on its compression performance.The smaller the pipe diameter,the better the compression characteristics.The specific performance is the increase of the maximum compression deformation rate and the increase of the maximum compression strength;the faster the compression rate,the deformation rate and strength will also be improved to a certain extent;not only that,the composite structure formed by embedding Si NW into CNT will have a certain enhancement of its compression characteristics under the same pipe diameter and compression rate.Finally,through structural analysis,we explored the microscopic mechanism of different tensile behaviors,including radial distribution function,bond angle distribution function,and statistical data of polygonal defects.The results show that due to the van der Waals force between Si NW and CNT,under maximum tensile deformation,the C-C bond in CNT becomes longer and more uniform,which is a change in macroscopic tensile behavior.In addition,it has been found that after tensile fracture,CNTs mainly form long chains composed of triangle,pentagon and heptagonal defects,while Si NW @ CNT cannot form long chains due to lack of triangle defects.These differences in microstructure may be due to the enhanced C-C bond in Si NW @ CNT.The above results have a certain reference value for the understanding and application research of the Si NW @ CNT structure.