碳纳米管和石墨烯中晶格动力学和声子热输运的优化Tersoff和Brenner经验势参数
Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
摘要：
我们研究了常用的Tersoff和Brenner经验原子间势的背景下的声子分散在石墨烯。我们已经找到了一个参数集，为每个经验势，提供了改进的拟合一些结构数据和平面内的声子色散数据的石墨。这些优化的参数集产生的值的声学声子的速度与测量数据更好地吻合。它们还提供了单壁碳纳米管中的晶格热导率值，与从原始参数集获得的值相比，这些值得到了相当大的改善。
英文摘要：
We have examined the commonly used Tersoff and Brenner empirical interatomic potentials in the context of the phonon dispersions in graphene. We have found a parameter set for each empirical potential that provides improved fits to some structural data and to the in-plane phonon dispersion data for graphite. These optimized parameter sets yield values of the acoustic phonon velocities that are in better agreement with measured data. They also provide lattice thermal conductivity values in single-walled carbon nanotubes that are considerably improved compared to those obtained from the original parameter sets.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
