EMD-vs-NEMD.pdf (2.22 MB)
Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon
journal contributionposted on 2018-05-31, 12:52 authored by Haikuan Dong, Zheyong Fan, Libin Shi, Ari Harju, Tapio Ala-NissilaTapio Ala-Nissila
© 2018 American Physical Society. Molecular dynamics (MD) simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using Fourier's law in nonequilibrium MD (NEMD) simulations. These two methods have not been systematically compared for materials with different dimensions and inconsistencies between them have been occasionally reported in the literature. Here we give an in-depth comparison of them in terms of heat transport in three allotropes of Si: three-dimensional bulk silicon, two-dimensional silicene, and quasi-one-dimensional silicon nanowire. By multiplying the correlation time in the Green-Kubo formula with an appropriate effective group velocity, we can express the running thermal conductivity in the EMD method as a function of an effective length and directly compare it to the length-dependent thermal conductivity in the NEMD method. We find that the two methods quantitatively agree with each other for all the systems studied, firmly establishing their equivalence in computing thermal conductivity.
This work was supported by the Academy of Finland through its Centres of Excellence Programme (2015-2017) under project number 284621 and National Natural Science Foundation of China under Grant No. 11404033.
- Mathematical Sciences
Published inPhysical Review B
CitationDONG, H. ...et al., 2018. Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon. Physical Review B, 97: 094305.
Publisher© American Physical Society
- AM (Accepted Manuscript)
Publisher statementThis 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/
NotesThis paper was accepted for publication in the journal Physical Review B and the definitive published version is available at https://doi.org/10.1103/PhysRevB.97.094305