Study of Thermal Conductivity of Germanene Based on the Equilibrium and Non-Equilibrium Molecular Dynamics
HK Dong and XM Xiu and LB Shi, RARE METAL MATERIALS AND ENGINEERING, 48, 3990-3996 (2019).
The thermal conductivity of germanene was calculated using the equilibrium and the non -equilibrium molecular dynamics simulations. Firstly, the thermal conductivity of germanene was simulated by the equilibrium method, and the components of thermal conductivity decomposition were further calculated. Unlike graphene, the thermal conductivity of germanene is small and the component kappa(in) is dominant. Secondly, the non -equilibrium method was used to simulate and calculate the thermal conductivity of germanene with a series of lengths and the thermal conductivity of the convergence with the non-dependent length was obtained by fitting. Finally, it is found that 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 is effective and equivalent, which is calculated using the GPUMD package based on both the equilibrium and the non -equilibrium methods.
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