文章介绍了自由边界晶格动力学方法，并给出由该方法所得到的一些有意义的结果。
This paper introduces the method of lattice dynamics in free boundary and presents some significant results obtained.
结果表明，红外吸收光谱包含有碳纳米管的许多信息，是研究其晶格动力学的有效方法。
The results show that the infrared absorption spectra contains much information of carbon nanotubes, and is an effective method of studying the lattice dynamics of carbon nanotubes.
本文应用分子动力学模拟方法，讨论了NVE系综中不同初始晶格类型对模拟系统平衡温度和截断半径对模拟系统平衡总能的影响。
The effects of initial different crystal lattice of simulated system on balance temperature and cut-off radius on total balance energy were discussed in NVE ensemble by molecular dynamics simulation.
基于密度泛函微扰理论(DFPT)结合模守恒赝势方法进行晶格动力学模拟。
Based on density functional perturbation theory (DFPT) and combined with the norm-conserving pseudopotential method, the lattice dynamic simulation is presented.
基于密度泛函微扰理论(DFPT)结合模守恒赝势方法进行晶格动力学模拟。
Based on density functional perturbation theory (DFPT) and combined with the norm-conserving pseudopotential method, the lattice dynamic simulation is presented.
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