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Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials

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journal contribution
posted on 25.02.2019 by Zheyong Fan, Haikuan Dong, Ari Harju, Tapio Ala-Nissila
The 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 physics

Citation

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 Society

Version

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

13/02/2019

Publication date

2019-02-28

Notes

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

1098-0121

Language

en

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