针对碳纳米管声子谱的数值计算方法研究,基于对偶体系和辛几何算法提出了一套全新的计算方法和相应的界带结构模型,通过将碳纳米管模拟成不同的结构力学模型,利用分析结构力学中的振动理论来计算碳纳米管的色散关系.理论框架包括:周期结构的变分原理、周期结构中波的传播分析、子结构方法、界带理论和声子色散关系的基本算法.数值算例验证了理论和算法的有效性,而且也指出了针对碳纳米管的声子谱的计算,界带模型相对于其它传统模型存在着一定的优势.
A new theory and the corresponding inter-belt model for phonon dispersion analysis of carbon nanotubes are developed for phonon dispersion analysis of carbon nanotubes based on the symplectic theory and algorithm established in applied mechanics in recent years. Carbon nanotubes are simulated by different structural mechanics models, i.e. the conventional sub-structure model and the inter-belt model. The vibration theory used in analytical structure mechanics is adopted for phonon dispersion analysis of carbon nanotubes. The theoretical frame developed in current research consists of the following aspects: variational principle for periodic structure, wave propagation analysis in periodic structure, substructure method, inter-belt theory and the basic algorithm for phonon dispersion analysis. Numerical examples are carried out for the validity of the theory and algorithm developed. It can be found that the inter-belt model has more advantages than the conventional sub-structure model in calculating of phonon spectra of nanotubes.