Role of Nitrogen on the Mechanical Properties of the Novel Carbon Nitride Nanothreads

ZQ Zheng and HF Zhan and YH Nie and X Xu and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 28977-28984 (2019).

DOI: 10.1021/acs.jpcc.9b07441

Carbon nanothread (C-NTH) is a new ultrathin one-dimensional sp(3) carbon nanostructure, which exhibits promising applications in novel carbon nanofibers and nanocomposites. Recently, researchers have successfully developed a new alternative structure-ultrathin carbon nitride nanothread (CN-NTH). In this work, we investigate the mechanical properties of CN-NTHs through large-scale molecular dynamics simulations. Comparing with their C-NTH counterparts, CN-NTHs are found to exhibit a higher tensile and bending stiffness. In particular, because of the bond redistribution, the CN-NTHs in the polymer I group and tube (3,0) group are found to possess a higher failure strain than their C-NTH counterparts. However, the CN-NTH in the polytwistane group has a smaller failure strain compared with the pristine C-NTH. According to the atomic configurations, the presence of nitrogen atoms always leads to stress/strain concentrations for the nanothreads under tensile deformation. This study provides a comprehensive understanding of the mechanical properties of CN-NTHs, which should shed light on their potential applications such as fibers or reinforcements for nanocomposites.

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