The Thermal Transport Properties Of Novel Carbon Nanomaterials: A Molecular Dynamics Study

In recent years,carbon nanomaterials have been the focus of attention.Carbon nanomaterials occupy a unique position in terms of heat transport because their thermal conductivity spans a very large range?over five orders of magnitude?.The outstanding performance of carbon nanomaterials in all aspects indicates that they have broad development prospects in optoelectronic devices.In order to speed up their application process,the research on heat transport of new carbon nanomaterials is very important.This article uses non-equilibrium molecular dynamics methods to simulate the thermal transport of two new carbon nanomaterials,T_4,4,4-graphyne and Phagraphene,mainly including the following aspects:1. Non-equilibrium molecular dynamics method was used to simulate the thermal transport of T_4,4,4-graphyne nanoribbons at different lengths,widths and temperatures.The simulation results show that the thermal conductivity of T_4,4,4-graphyne nanoribbons has a very obvious size effect,and its thermal conductivity is very dependent on its length and width.In addition,our simulation results show that T_4,4,4-graphyne nanoribbons are dynamically stable at high temperatures and can still maintain the original configuration at 1500 K.2. The influence of edge Boron atoms?B?and Nitrogen atoms?N?on phagraphene's heat transport was studied.The results show that compared with the original phagraphene,the thermal conductivity of phagraphene modified by B and N has been significantly improved.By comparing their phonon density maps,it is found that the edge modification of B and N atoms promotes the phonon mode in the high frequency region?48 Thz?,which in turn increases the thermal conductivity of the nanoribbons.3. The relationship between the thermal conductivity and tensile strain of the original phagraphene and edge modified nanoribbons was calculated by simulation.The study found that The study found that the thermal conductivity of the original phagraphene monotonously decreased under tensile strain.As the tensile strain increases,the thermal conductivity of edge modified nanoribbons first increases and then decreases.