Spectral analysis of non-equilibrium molecular dynamics

Extract the phonon modal temperature and heat flux from non-equilibrium molecular dynamics

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Version 1.0 - published on 01 Dec 2017

doi:10.4231/D3VH5CM12 cite this

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Abstract

This tool allows users to calculate the phonon model temperature and heat flux in nanomaterials, including nano thin films, nanoribbons, nanowires and across interfaces. The prebuilt structures include the Si, Si/Ge interface, graphene, and graphene/BN interface. Users can uploaded any structures to do calculations. We expect this tool to pave the way towards an efficient investigation of phonon and thermal transport with applications in thermal transport. Please upload the eigenvectors obtained elsewhere (e.g. GULP) by yourself. The MD simulation may take a long time, depending on the domain size and MD steps you assign. 

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The work was supported by the Defense Advanced Research Projects Agency (Award No. HR0011-15-2-0037).

Bio

Tianli Feng    tianli.feng2011@gmail.com

Xiulin Ruan    ruan@purdue.edu

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References

T.L. Feng, W.J. Yao, Z.Y. Wang, J.J. Shi, C. Li, B.Y. Cao, and X.L. Ruan, "Spectral analysis of nonequilibrium molecular dynamics: Spectral phonon temperature and local nonequilibrium in thin films and across interfaces", Phys. Rev. B 95, 195202 (2017).

Publications

T.L. Feng, W.J. Yao, Z.Y. Wang, J.J. Shi, C. Li, B.Y. Cao, and X.L. Ruan, "Spectral analysis of nonequilibrium molecular dynamics: Spectral phonon temperature and local nonequilibrium in thin films and across interfaces", Phys. Rev. B 95, 195202 (2017).

Cite this work

Researchers should cite this work as follows:

  • T.L. Feng, W.J. Yao, Z.Y. Wang, J.J. Shi, C. Li, B.Y. Cao, and X.L. Ruan, "Spectral analysis of nonequilibrium molecular dynamics: Spectral phonon temperature and local nonequilibrium in thin films and across interfaces", Phys. Rev. B 95, 195202 (2017).

  • Tianli Feng; Yang Zhong; Divya Chalise; Xiulin Ruan (2017), "Spectral analysis of non-equilibrium molecular dynamics," https://nanohub.org/resources/spectralnemd. (DOI: 10.4231/D3VH5CM12).

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