nanoMATERIALS nanoscale heat transport

By Keng-Hua Lin1, Sean Sullivan1, Mathew Joseph Cherukara1, Alejandro Strachan1, Tianli Feng1, Xiulin Ruan1, Bo Qiu1

1. Purdue University

Non-equilibrium MD simulations of heat transport in nano-materials

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Version 1.1.2 - published on 25 Mar 2016

doi:10.4231/D3610VT0F cite this

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    Prebuilt Si/Ge Superlattice Structures Input Selections SCREENSHOT #3 SCREENSHOT #4 result_frequency result_relaxation_time result_mean_free_path result_fitting_Lorentzian



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This tool will enable the users to calculate two heat transport properties: thermal conductivity and phonon relaxation time (in progress). The first one is to run thermal conductivity simulations on various Si/Ge structures by non-equilibrium MD with LAMMPS package. Pure Si/Ge bulks, pure Si/Ge square nanowires, or supperlattice Si/Ge nanolaminates and nanowires with different periodicity can be selected from the prebuilt structures. Also, users can create Si/Ge supperlattice structures with different sizes and the number of priods by their own. In addition to thermal conductivity, energies, temperature profiles, and atomic trajectories during the simulation will also be output. The second one is to run phonon relaxation time simulations on different bulk materials (e.g. Si and Ar) by spectral energy density analysis. Users can choose different temperature for their own needs. The phonon dispersion relation, relaxation time and mean free path with wave vector in 100 direction will be outputted.

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Scripts and analysis from the Strachan research group.


Ale Strachan

Xiulin Ruan.


B. Qiu, H. Bao, G. Zhang, Y. Wu, and X. Ruan, Computational Materials Science 53 (2011) 278-285; B. Qiu and X. Ruan, Appl. Phys. Lett., 100, 193101 (2012).

“Thermal Transport in SiGe Superlattice Thin Films and Nanowires: Effects of Specimen and Periodic Lengths”, Keng-Hua Lin* and A. Strachan, Physical Review B, 87, 115302 (2013). DOI: 10.1103/PhysRevB.87.115302

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Researchers should cite this work as follows:

  • Keng-Hua Lin; Sean Sullivan; Mathew Joseph Cherukara; Alejandro Strachan; Tianli Feng; Xiulin Ruan; Bo Qiu (2016), "nanoMATERIALS nanoscale heat transport," (DOI: 10.4231/D3610VT0F).

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