INVESTIGADORES
BEA Edgar Alejandro
artículos
Título:
Assessment, improvement, and comparison of different computational tools used for the simulation of heat transport in nanostructures
Autor/es:
BEA, E. A.; MANCARDO VIOTTI, A.; CARUSELA, M. F.; MONASTRA, A. G.; SOBA, A.
Revista:
SIMULATION-TRANSACTIONS OF THE SOCIETY FOR MODELING AND SIMULATION INTERNATIONAL
Editorial:
SAGE PUBLICATIONS LTD
Referencias:
Año: 2021 p. 1 - 8
ISSN:
0037-5497
Resumen:
In this work we compare different implementations of two interatomic potential models, one the empirical Tersoff-Brenner and the other the semi-empirical tight-binding, to be used in the thermal transport study of silicon nanosystems. The calculations are based on molecular dynamics simulations. In the case of Tersoff-Brenner potential, two free software packages were used, while for tight-binding potential, an in-house code was developed. Both approaches require an enormous amount of computing effort, so the use of acceleration tools for adequate performance is crucial. We present a detailed study of each computational tool used: efficiency, advantages and disadvantages, and the results of application to the calculation of thermal conductance of structured silicon nanocrystals subjected to a temperature gradient.
