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董海宽,修晓明,史力斌.基于平衡态和非平衡态分子动力学模拟研究锗烯热导率[J].稀有金属材料与工程(英文),2019,48(12):3990~3996.[Dong Hai-Kuan,Xiu Xiao-Ming and Shi Li-Bin.Based on the equilibrium and the non-equilibrium molecular dynamics study of thermal conductivity ofSgermanene[J].Rare Metal Materials and Engineering,2019,48(12):3990~3996.]
Based on the equilibrium and the non-equilibrium molecular dynamics study of thermal conductivity ofSgermanene
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Received:September 29, 2018  Revised:November 19, 2018
DOI:
Key words: molecular dynamics  germanene  thermal conductivity  equilibrium  non-equilibrium
Foundation item:国家自然科学基金(项目号11674037),辽宁省自然科学基金(批准号:20180550102)和 辽宁省教育厅基本科研项目(批准号:LQ2007005)资助
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Dong Hai-Kuan,Xiu Xiao-Ming and Shi Li-Bin  
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Abstract:
      The thermal conductivity of germanene is calculated using the equilibrium and the non-equilibrium molecular dynamics simulations. Firstly, the thermal conductivity of germanene is simulated by the equilibrium method, and the components of thermal conductivity decomposition are further calculated. Unlike graphene, the thermal conductivity of germanene is small and the component is dominant. Secondly, the non-equilibrium method is used to simulate and calculate the thermal conductivity of a series of lengths of germanene. It is obtained that the thermal conductivity of the convergence with the non-dependent length by fitting. Finally, it is found that not only on the numerical results are consistent by comparing both the equilibrium and the non-equilibrium methods, and the simulation data of the equilibrium can be transformed into a length dependent relation by fitting the phonon group velocity, which can also be overlapped with the non-equilibrium data points. Therefore, we have determined that the thermal conductivity of germanene are effective and equivalent, which are calculated using the GPUMD package based on both the equilibrium and the non-equilibrium methods.