Nanoscale thermal property of amorphous sic: A molecular dynamics study

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. © 2007 Materials Research Society.