Chirality dependence of mechanical properties of single-walled carbon nanotubes under axial tensile strain
Chirality dependence of mechanical properties of single-walled carbon nanotubes under axial tensile strain
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DOI：
10.1143/jjap.44.l1307
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发表时间：
2005-01-01
期刊：
影响因子：
--
通讯作者：
Nakayama, Y
中科院分区：
文献类型：
--
作者：
Mori, H;Hirai, Y;Nakayama, Y
采用紧束缚理论和第一性原理密度泛函理论对单壁碳纳米管的轴向拉伸应变-应力特性进行了数值模拟研究。结果表明，采用紧束缚计算是准确的。这两个计算结果表明，纳米管具有1.0 TPa的杨氏模量和0.10 TPa的最大拉伸强度，没有手性依赖。然而，断裂的临界拉伸应变具有手性依赖性。这是从六元环的变形的观点进行讨论。
The chiral dependence of the axial tensile strain versus stress characteristics for single-walled carbon nanotubes has been investigated by numerical simulation using a tight binding calculation and a first-principles density functional theory calculation. It is found that the tight binding calculation adopted is accurate. Both calculations show that nanotubes have a Young's modulus of 1.0 TPa and a maximum tensile strength of 0.10 TPa with no chiral dependence. However, the critical tensile strain for breaking has a chiral dependence. This is discussed from the viewpoint of the deformation of six-membered rings.