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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.
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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