Comparison of atomic-level simulation methods for computing thermal conductivity

2002/04/04 by Patrick K. Schelling, Simon R. Phillpot, Pawel Keblinski · 17 citations
Engineering · Materials Science · #Advancements in Semiconductor Devices and Circuit Design #Graphene research and applications #Thermal properties of materials

paper · doi:10.1103/physrevb.65.144306

openalex publication_date 2002/04/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30

Abstract

We compare the results of equilibrium and nonequilibrium methods to compute thermal conductivity. Using Sillinger-Weber silicon as a model system, we address issues related to nonlinear response, thermal equilibration, and statistical averaging. In addition, we present an analysis of finite-size effects and demonstrate how reliable results can be obtained when using nonequilibrium methods by extrapolation to an infinite system size. For the equilibrium Green-Kubo method, we show that results for the thermal conductivity are insensitive to the choice of the definition of local energy from the many-body part of the potential. Finally, we show that the results obtained by the equilibrium and nonequilibrium methods are consistent with each other and for the case of Si are in reasonable agreement with experimental results.

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