Computational modeling has emerged as a powerful tool in estimating many of the exciting material properties of low-dimensional systems such as nanotubes. There also exists a variation in the reported strength data of nanotubes using different computational techniques. This issue is attributed to the uncertainty in determining the correct thickness of the nanotubes, a fundamental parameter to estimate any mechanics-related properties. The present study establishes a consistent approach in determining the mechanical properties of nanotubes using molecular dynamics (MD) simulation. It was found that the nanotube wall thickness varies with the nanotube radius, which subsequently affects the estimated elastic modulus of the nanotube. There exists a threshold nanotube radius beyond which the elastic modulus remains fairly constant. The results predicted by MD simulation are also consistent with findings from first-principle methods. The findings from this study can be applied for a range of nanomaterials to determine their effective mechanical properties.

中文翻译：

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碳和氮化硼纳米管机械性能的一致计算模型

计算建模已成为评估低维系统（如纳米管）的许多令人兴奋的材料特性的强大工具。使用不同计算技术报告的纳米管强度数据也存在差异。这个问题归因于确定纳米管正确厚度的不确定性，这是估计任何力学相关特性的基本参数。本研究建立了使用分子动力学 (MD) 模拟确定纳米管机械性能的一致方法。发现纳米管壁厚随纳米管半径而变化，这随后影响纳米管的估计弹性模量。存在阈值纳米管半径，超过该阈值弹性模量保持相当恒定。MD 模拟预测的结果也与第一性原理方法的发现一致。这项研究的结果可以应用于一系列纳米材料，以确定它们的有效机械性能。