A molecular dynamics study of the mechanical properties of a double-walled carbon nanocoil

作者：Ju, Shin-Pon^*; Lin, Jenn-Sen; Chen, Hui-Lung; Hsieh, Jin-Yuan; Chen, Hsin-Tsung; Weng, Meng-Hsiung; Zhao, Ji-Jun; Liu, Li-Zhao; Chen, Ming-Chang

来源：Computational Materials Science, 2014, 82: 92-99.

DOI：10.1016/j.commatsci.2013.09.024

• Nanocoil
• Mechanical properties
• Molecular dynamics simulation

Molecular dynamics simulation was used to investigate the mechanical properties of (5, 5), and (10, 10) single-walled nanocoils, as well as (5,5)@(10, 10) double-walled carbon nanocoils (CNCS). The second reactive empirical bond order potential was employed to model the interaction between carbon atoms. The atomic slip vector and sequential slip vector were used to investigate the structural variations at different strains during the tension process. The yield stress, maximum tensile strength, and Young's modulus were determined from the tensile stress-strain profiles. The results show that the nanocoils have superelastic characteristics and have a high strength similar to that of carbon nanotube with same chirality.

• 出版日期2014-2
• 单位中山大学; 中国科学院长春应用化学研究所; 大连理工大学