Comparison of Green-Kubo and NEMD Heat Flux Formulations for Thermal Conductivity Prediction Using the Tersoff Potential
The phonon-based thermal conductivity of graphene sheets is estimated using equilibrium and non-equilibrium molecular dynamics simulations. Different possible heat flux formulations, as a result of using the three-body Tersoff potential, have been examined to calculate the thermal conductivity by us...
|Journal Title:||Computational Materials Science Vol. 69; pp. 428 - 434|
|Authors:||Masoud H. Khadem, Aaron P. Wemhoff|