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Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials
journal contribution
posted on 2019-02-25, 14:51 authored by Zheyong Fan, Haikuan Dong, Ari Harju, Tapio Ala-NissilaTapio Ala-NissilaThe standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for
computing thermal transport coefficients in solids typically require relatively long simulation times
and large system sizes. To this end, we revisit here the homogeneous nonequilibrium MD method by
Evans [Phys. Lett. A 91, 457 (1982)] and generalize it to many-body potentials that are required
for more realistic materials modeling. We also propose a method for obtaining spectral conductivity
and phonon mean free path from the simulation data. This spectral decomposition method does
not require lattice dynamics calculations and can find important applications in spatially complex
structures. We benchmark the method by calculating thermal conductivities of three-dimensional
silicon, two-dimensional graphene, and a quasi-one-dimensional carbon nanotube and show that
the method is about one to two orders of magnitude more efficient than the Green-Kubo method.
We apply the spectral decomposition method to examine the long-standing dispute over thermal
conductivity convergence vs. divergence in carbon nanotubes.
Funding
This work was supported by the NSFC (11404033) and the Academy of Finland Centre of Excellence program QTF (Project No. 312298).
History
School
- Aeronautical, Automotive, Chemical and Materials Engineering
Department
- Materials
Published in
Physical review B: Condensed matter and materials physicsCitation
FAN, Z. ... et al., 2019. Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials. Physical review B: Condensed matter and materials physics, 99 (6), 064308.Publisher
© American Physical SocietyVersion
- AM (Accepted Manuscript)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Acceptance date
2019-02-13Publication date
2019-02-28Notes
This paper was accepted for publication in the journal Physical Review B: Condensed matter and materials physics and the definitive published version is available at https://doi.org/10.1103/PhysRevB.99.064308.ISSN
1098-0121Publisher version
Language
- en