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Nanoscale Thermal Property of Amorphous SiC: A Molecular Dynamics Study

Published online by Cambridge University Press:  01 February 2011

Weiqiang Wang,
Rajiv K. Kalia,
Aiichiro Nakano and
Priya Vashishta
Weiqiang Wang
Affiliation:
wangweiq@usc.edu, University of Southern California, Collaboratory for advanced computing and simulations, 3651 Watt. Way, 608, Los Angeles, CA, 90089, United States, 213 821-6301, 213 821-6301
Rajiv K. Kalia
Affiliation:
rkalia@usc.edu, University of Southern California, Collaboratory for Advanced Computing and Simulations, Los Angeles, CA, 90089, United States
Aiichiro Nakano
Affiliation:
anakano@usc.edu, University of Southern California, Collaboratory for Advanced Computing and Simulations, Los Angeles, CA, 90089, United States
Priya Vashishta
Affiliation:
priyav@usc.edu, University of Southern California, Collaboratory for Advanced Computing and Simulations, Los Angeles, CA, 90089, United States
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Abstract

Thermal properties of amorphous silicon carbide (a-SiC) at nanometric scales are studied by molecular dynamics (MD) simulations based on an empirical interatomic potential. A scalable parallel MD algorithm is used for studying systems as long as 30nm. To validate the potential, phonon density of states and specific heat of a-SiC are first calculated. Size effects are studied, and errors are estimated for the temperature profile for different system sizes. Simulation time required to achieve steady temperature profiles is also determined. Finally the thermal conductivities of a-SiC at various temperatures are calculated. The results show that thermal conductivities of a-SiC at nanometric scale also agree with Slack's minimum thermal conductivity model.

Keywords

thermal conductivitynanoscaleamorphous

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