Mehralian Fahimeh, Tadi Beni Yaghoub, Kiani Yaser
Mechanical Engineering Department, Shahrekord University, Shahrekord, Iran.
Faculty of Engineering, Shahrekord University, Shahrekord, Iran.
J Mol Graph Model. 2017 May;73:30-35. doi: 10.1016/j.jmgm.2017.01.017. Epub 2017 Jan 25.
Current study is concentrated on the extraordinary properties of defective carbon nanotubes (CNTs). The role of vacancy defects in thermal buckling response of precompressed CNTs is explored via molecular dynamics (MD) simulations. Defective CNTs are initially compressed at a certain ratio of their critical buckling strain and then undergo a uniform temperature rise. Comprehensive study is implemented on both armchair and zigzag CNTs with different vacancy defects including monovacancy, symmetric bivacancy and asymmetric bivacancy. The results reveal that defects have a pronounced impact on the buckling behavior of CNTs; interestingly, defective CNTs under compressive pre-load show higher resistance to thermal buckling than pristine ones. In the following, the buckling response of defective CNTs is shown to be dependent on the vacancy defects, location of defects and chirality.
当前的研究集中在缺陷碳纳米管（CNT）的非凡特性上。通过分子动力学（MD）模拟探索了空位缺陷在预压缩碳纳米管热屈曲响应中的作用。缺陷碳纳米管首先以其临界屈曲应变的一定比例进行压缩，然后经历均匀的温度升高。对具有不同空位缺陷（包括单空位、对称双空位和不对称双空位）的扶手椅型和锯齿型碳纳米管进行了全面研究。结果表明，缺陷对碳纳米管的屈曲行为有显著影响；有趣的是，在压缩预载荷下的缺陷碳纳米管比原始碳纳米管表现出更高的抗热屈曲能力。接下来，缺陷碳纳米管的屈曲响应被证明取决于空位缺陷、缺陷位置和手性。
