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...

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Journal Title: Computational Materials Science Vol. 69; pp. 428 - 434
Authors: Masoud H. Khadem, Aaron P. Wemhoff
Format: Article
Language: English
Published: March 2013