首页> 外文OA文献 >Thermal transport in nanocrystalline graphene investigated by approach-to-equilibrium molecular dynamics simulations
【2h】

Thermal transport in nanocrystalline graphene investigated by approach-to-equilibrium molecular dynamics simulations

机译:接近平衡分子动力学模拟研究纳米晶石墨烯中的热输运

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务,本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文,但由于OA文献来源多样且变更频繁,仍可能出现获取不到、文献不完整或与标题不符等情况,如果获取不到我们将提供退款服务。请知悉。

摘要

Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds with random crystallographic orientations. The resulting cells have been characterized by the grain size distribution, by the number of atoms in each grain and the number of atoms in the grain boundary. Introduction of nanograins with a radius of gyration of 1 nm has led to a significant reduction in the thermal conductivity to 3% of the one in single crystalline graphene. Analysis of the vibrational density of states has revealed a general reduction of the vibrational intensities, in particular of the mode at 53 THz. This mode is additionally found to shift to lower frequencies with decreasing grain size. Vibrations of grain boundary atoms have led to the evolution of a mode at 30 THz. Thermal conductivity has been evaluated as a function of the grain size with increasing size up to 14 nm and it has been shown to follow an inverse rational function. The grain size dependent thermal conductivity can be described by a function assuming a connection in series of conducting elements and resistances for thermal transport.
机译:接近平衡的分子动力学模拟已用于研究纳米晶石墨烯中的热输运。纳米结构的石墨烯是使用迭代过程创建的,用于从具有随机晶体取向的初始种子进行晶粒生长。所得晶胞的特征在于晶粒尺寸分布,每个晶粒中的原子数和晶粒边界中的原子数。回转半径为1 nm的纳米颗粒的引入已导致导热率显着降低至单晶石墨烯中导热率的3%。对状态振动密度的分析表明,振动强度普遍降低了,特别是在53 THz的模态下。另外发现该模式随着晶粒尺寸的减小而转移到较低的频率。晶界原子的振动导致了30 THz模的演化。导热系数已被评估为晶粒尺寸的函数,随着晶粒尺寸的增加,晶粒尺寸增加到14 nm,并且已证明其遵循逆有理函数。取决于晶粒尺寸的热导率可以通过一个函数来描述,该函数假设一系列串联的导电元件和热传输电阻相连接。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号