Tensile properties of functionalized carbon nanothreads

作     者：Haifei Zhan Jing Shang Chaofeng Lü Yuantong Gu Haifei Zhan;Jing Shang;Chaofeng Lü;Yuantong Gu

作者机构：Department of Civil EngineeringZhejiang UniversityHangzhou310058PR China School of MechanicalMedical and Process EngineeringQueensland University of Technology(QUT)BrisbaneQLD4001Australia Center for Materials ScienceQueensland University of Technology(QUT)BrisbaneQLD4001Australia 

出 版 物：《Nano Materials Science》 (纳米材料科学（英文版）)

年 卷 期：2022年第4卷第3期

页      面：220-226页

核心收录：

学科分类：081702[工学-化学工艺] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：Support from the ARC Discovery Project (DP180103009, DP200102546) the High-Performance Computing (HPC) resources provided by the Queensland University of Technology(QUT) 

主　　题：Carbon nanothread Functional group Tensile deformation Stress concentration Molecular dynamics simulation 

摘      要：Low dimensional sp~3 carbon nanostructures have attracted increasing attention recently, due to their unique properties and appealing applications. Based on in silico studies, this work exploits the impacts from functional groups on the tensile properties of carbon nanothreads(NTH)– a new sp~3 carbon nanostructure. It is found that functional groups will alter the local bond configuration and induce initial stress concentration, which significantly reduces the fracture strain/strength of NTH. Different functional types lead to different local bond reconfigurations, and introduce different impacts on NTH. Further studies reveal that the tensile properties decreases generally when the content of functional groups increases. However, some NTHs with higher content of functional groups exhibit higher fracture strain/strength than their counterparts with lower percentage. Such observations are attributed to the synergetic effects from the sample length, self-oscillation, and distribution of functional groups. Simulations show that the tensile behaviour of NTH with the same functional percentage differs when the distribution pattern varies. Overall, ethyl groups are found to induce larger degradation on the tensile properties of NTH than methyl and phenyl groups. This study provides a comprehensive understanding of the influence from functional groups, which should be beneficial to the engineering applications of NTH.