Simulation of heat transport in Silicon nanostructures | A. Mancardo Viotti, E. A. Bea, M. F. Carusela, A. G. Monastra, and A. Soba (2018) [pdf]

Simulation of heat transport in Silicon nanostructures

A. Mancardo Viotti1, E. A. Bea2,3, M. F. Carusela1,2, A. G. Monastra1,2, A. Soba2,3

Published under licence by Asociación Argentina de Mecánica Computacional

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Author affiliations

1 Instituto de Ciencias, Universidad Nacional de Gral. Sarmiento, Los Polvorines, Buenos Aires, Argentina

2 Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina

3 Centro Atómico Constituyentes – CNEA

Abstract

We calculate the thermal conductivity of a Silicon nanostructure subject to a temperature gradient, in a non equilibrium thermodynamical state. We simulate the system by molecular dynamics using two models for the interatomic potentials: i) an empirical classical Tersoff-Brenner potential; ii) a semiempirical Tight-Binding potential. For the first case we use the free software LAMMPS and for the second we develop a code. In this last case we analyze the performance of the different routines used for diagonalizing matrices, necessary to compute the interatomic forces and we discuss the different parallelization implementations. We present a detailed study of the efficiency of the implemented code.

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