应力对石墨烯热输运性质影响的分子动力学模拟

本文建立了低维薄膜材料导热模型,运用非平衡分子动力学模拟的方法,利用lanmmps软件对单层石墨烯纳米带的导热特性进行仿真分析,根据Fourier定律计算热导率,再对石墨烯纳米带的原子施加一定耦合应力场,把应力耦合作用下的石墨烯热导率与正常的石墨烯纳米带进行了对比研究,模拟数据结果表明:在石墨烯纳米带上施加耦合应力时,会导致石墨烯纳米带热导率升高,且随应力增加而增大,模拟范围内热导率升高2.61倍,并且应力方向会对热导率变化产生一定影响,这个研究为纳米尺度上石墨烯相关研究和进一步提升热导率提供了新思路.

Molecular dynamics simulation of the effect of stress on the thermal transport properties of graphene

The thermal conductivity model of low dimensional thin film materials is established in this paper, non-equilibrium molecular dynamics simulation method is used to analysis thermal conductivity characteristics of the thermal conductivity area under the action of the monolayer graphene nanoribbons stress. The reliable experimental data is selected, the Fourier''s law is used to calculate thermal conductivity, and compared with the complete graphene nanoribbons. Simulation results show that: 1) The stress applied on graphene nanoribbons will cause the thermal conductivity of graphene nanoribbons increases and increases as the stress increases, thermal conductivity increased by 261% in the heat conduction simulation range. 2) The change of thermal conductivity will be affected by the stress direction, it provides a new idea for the further improvement of thermal conductivity on the nanometer scale.