物理化学学报2012，Vol.28Issue(5)：1077-1084,8.DOI:10.3866/PKU.WHXB201202273
氮化硼纳米管热输运性能的分子动力学模拟
Molecular Dynamics Simulation of Thermal Transport Properties for Boron Nitride Nanotubes
摘要
Abstract
The Boltzmann-Peierls phonon transport equation (BTE) and non-equilibrium molecular dynamics simulation (NEMD) are used to investigate the thermal transport properties of boron nitride nanotubes (BNNTs). First, the thermal-mechanical coupling is explored using NEMD. Then, by combining BTE and NEMD, the influence of temperature and length is investigated. Quantum correction is used to extend the range over which NEMD can be used. The results demonstrate that under low-strain conditions, the thermal conductivity decreases with increasing tensile or compressive strain. Then the phonon density of state (PDOS) is used to analyze the trends in thermal transport properties theoretically; it is found that the variations in thermal transport properties under tension are caused by changes in the phonon modes, and that under compression changes are induced by the flection of the BNNT structure. The BNNT thermal conductivity increases linearly with increasing temperature because of the quantum effect at low temperatures, and it decreases significantly as the temperature reaches a certain value. When the BNNT length is less than 120 nm, the BNNT's ballistic characteristics weaken with increasing length, but it also performs ballistic characteristic mainly, and thermal conductivity (k) and length (Z.) obey the relationship kocLα.关键词
氮化硼纳米管/热输运性能/Boltzmann-Peierls声子传输方程/非平衡态分子动力学模拟/声子态密度/量子修正Key words
Boron nitride nanotubes/ Thermal transport property/ Phonon Boltzmann-Peierls transport equation/ Non-equilibrium molecular dynamics simulation/ Phonon density of state/ Quantum correction分类
化学化工引用本文复制引用
高宇飞,孟庆元,张璐,刘甲秋,荆宇航..氮化硼纳米管热输运性能的分子动力学模拟[J].物理化学学报,2012,28(5):1077-1084,8.基金项目
国家自然科学基金(10772062)资助项目 （10772062）
