Determination of thermal conductivity coefficient by Green-Kubo formula using the minimum image method

• Autorzy: Hyżorek K. , Ciesielczyk K. , Tretiakov K. V.

Identyfikatory

DOI

10.12921/cmst.2019.0000019

• Języki publikacji: EN

Abstrakty

EN

The thermal conductivity coefficients of solid argon have been evaluated by equilibrium molecular dynamic simulations. A Lennard-Jones interatomic potential has been used to model the interactions between argon atoms. In simulations and calculations of the thermal conductivity by the Green-Kubo formula, the long-range interactions between atoms have been taken into account using the minimum image method (MIM). The study shows that there are no significant differences between the values of the thermal conductivity obtained by method using MIM and those coming from traditional Green-Kubo approach. Both experimental data and results of molecular dynamics simulations are also in agreement with the Klemens-Callaway model for the thermal conductivity based on the three-phonon Umklapp scattering.

Słowa kluczowe

EN

Green-Kubo method; thermal conductivity; solid argon; Lennard-Jones potential; Molecular Dynamics simulations

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2019
• Tom: Vol. 25, No. 2
• Strony: 99--103
• Opis fizyczny: Bibliogr. 21 poz., rys.

Twórcy

autor

Hyżorek K.

• Institute of Molecular Physics Polish Academy of Sciences Smoluchowskiego 17/19 60-179 Poznań, Poland

autor

Ciesielczyk K.

• Poznań University of Technology Jana Pawła II 24 60-965 Poznań, Poland

autor

Tretiakov K. V.

• Institute of Molecular Physics Polish Academy of Sciences Smoluchowskiego 17/19 60-179 Poznań, Poland
• The President Stanisław Wojciechowski State University of Applied Sciences in Kalisz Nowy Swiat 4, 62–800 Kalisz, Poland

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).