Department of Building and Construction, City University of Hong Kong, Kowloon, Hong Kong SAR.
Nanotechnology. 2011 Feb 25;22(8):085701. doi: 10.1088/0957-4484/22/8/085701. Epub 2011 Jan 17.
The structural performance of double-walled C(5, 5)@BN(10, 10) and C(5, 5)@C(10, 10) nanotubes subject to high temperatures is investigated through molecular dynamics simulations. It is found that the inner tube C(5, 5) in the C(5, 5)@BN(10, 10) exhibits less distortion than that in the C(5, 5)@C(10, 10) at annealing temperatures of 3500 and 4000 K. The C(5, 5)@BN(10, 10) and C(5, 5)@C(10, 10) models with different axial compressive strains are optimized using the universal force field (UFF) method. It is found that the critical buckling strains of the inner tubes in the C(5, 5)@BN(10, 10) and C(5, 5)@C(10, 10) are 12.74% and 9.1%, respectively. The critical buckling strain of the former is larger than that of the latter; although the former exhibits greater deformation and energy loss after buckling than does the latter. These phenomena are also analyzed on the basis of the radial distribution function (RDF) and system energy. The results of this study indicate that the outer tube boron nitride nanotube (BNNT) has a better protective effect on the inner tube than does the outer tube carbon nanotube (CNT) under both high-temperature and lower compressive strain conditions. In these cases, the thermal stability and compressive resistance properties of the C(5, 5)@BN(10, 10) are superior to those of the C(5, 5)@C(10, 10).
通过分子动力学模拟研究了高温下双层 C(5,5)@BN(10,10)和 C(5,5)@C(10,10)纳米管的结构性能。结果发现，在 3500 和 4000 K 的退火温度下，内管 C(5,5)在 C(5,5)@BN(10,10)中的变形小于在 C(5,5)@C(10,10)中的变形。使用通用力场 (UFF) 方法对内管具有不同轴向压缩应变的 C(5,5)@BN(10,10)和 C(5,5)@C(10,10)模型进行了优化。结果表明，内管在 C(5,5)@BN(10,10)和 C(5,5)@C(10,10)中的临界失稳应变分别为 12.74%和 9.1%。前者的临界失稳应变大于后者；尽管前者在失稳后表现出更大的变形和能量损失。这些现象也基于径向分布函数 (RDF) 和系统能量进行了分析。研究结果表明，在外管高温和较低压缩应变条件下，外管氮化硼纳米管 (BNNT) 对内管的保护作用优于外管碳纳米管 (CNT)。在这些情况下，C(5,5)@BN(10,10)的热稳定性和抗压性能优于 C(5,5)@C(10,10)。
