热导率
平均自由程
声子
石墨烯
从头算
材料科学
物理
非谐性
分子物理学
凝聚态物理
分子动力学
量子力学
纳米技术
散射
复合材料
作者
Morteza Mafakheri,Amir Abbas Sabouri Dodaran
出处
期刊:Physica Scripta
[IOP Publishing]
日期:2021-03-11
卷期号:96 (6): 065702-065702
被引量:2
标识
DOI:10.1088/1402-4896/abede2
摘要
Abstract In this study, simulation of ab initio molecular dynamics with phonon spectral analysis was performed with the aim of understanding the two-dimensional thermal conductivity in graphene. Using the atomic velocities obtained from the simulation of ab initio molecular dynamics, and the analysis of spectral energy density, we calculated the lifetime of phonons in each mode. The calculations show that acoustical phonons ZA, LA and TA phonons have larger lifetimes and mean free path so they have more contribution in thermal conductivity. Among optical phonons, ZO-mode phonons, i.e. vibrations perpendicular to the graphene layer, have a longer lifetime than LO, TO models, but due to the low group velocity, their role in thermal vesting is negligible.
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