Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 69, Issue -, Pages 428-434Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2012.12.016
Keywords
Green-Kubo; Tersoff; Molecular dynamics; Heat flux formulation; NEMD
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Funding
- National Science Foundation (NSF) [CBET-0931507]
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [0931507] Funding Source: National Science Foundation
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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 using equilibrium molecular dynamics (EMD) with Green-Kubo relations. Non-equilibrium molecular dynamics (NEMD) simulations are also performed to compare the heat flux formulations. We have found that the selected heat flux formulation has a prominent impact on the calculated thermal conductivity. A heat flux formulation choice is recommended that best maintains consistency between applied and calculated heat flux values in NEMD simulations. (c) 2012 Elsevier B.V. All rights reserved.
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