利用分子动力学方法对填充铜原子的单壁碳纳米管进行了轴向压缩模拟计算, 并探讨了填充原子位置对完美的及含缺陷的碳纳米管屈曲性能的影响. 研究结果表明, 填充原子的位置对完美的碳纳米管的屈曲临界应变没有影响, 但影响发生屈曲变形的位置; 对于含单原子缺陷的单壁碳纳米管, 缺陷与填充原子相对位置的不同会显著影响碳纳米管的屈曲性能.
This paper presents the simulation of axial compression of single-walled carbon nanotubes (CNTs) filled with copper atoms. The effect of the filled atoms’ position on buckling behavior of perfect CNTs and defective CNTs is studied. It has been shown that the position of filled atoms has no effect on the buckling strain of perfect CNTs, but affects the buckling position. For CNTs with single atomic defect, the relative position of defect and filled atoms significantly affect the buckling behavior of CNTs.
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