TY - JOUR
T1 - Modulated SiC nanowires
T2 - Molecular dynamics study of their thermal properties
AU - Termentzidis, Konstantinos
AU - Barreteau, Thibaut
AU - Ni, Yuxiang
AU - Merabia, Samy
AU - Zianni, Xanthippi
AU - Chalopin, Yann
AU - Chantrenne, Patrice
AU - Volz, Sebastian
PY - 2013/3/12
Y1 - 2013/3/12
N2 - The thermal conductivity of diameter and polytype modulated SiC nanowires is predicted using nonequilibrium molecular dynamics. For the polytype modulated nanowires, the two main SiC polytypes, zinc blende (3C) and wurtzite (2H) were considered. We show that the thermal conductivity of the diameter modulated nanowires may be even smaller than that of the constant diameter nanowire with the small section. This remarkable reduction in thermal conduction is attributed to a significant thermal boundary resistance displayed by the constriction, as measured by independent molecular-dynamics simulations. The constriction resistance is related to the confinement of low-frequency modes, as shown by vibrational density-of-states calculations. We used Monte Carlo simulations to conclude that the value of the constriction resistance may be explained by the specular reflections of this class of modes on the surface surrounding the constriction.
AB - The thermal conductivity of diameter and polytype modulated SiC nanowires is predicted using nonequilibrium molecular dynamics. For the polytype modulated nanowires, the two main SiC polytypes, zinc blende (3C) and wurtzite (2H) were considered. We show that the thermal conductivity of the diameter modulated nanowires may be even smaller than that of the constant diameter nanowire with the small section. This remarkable reduction in thermal conduction is attributed to a significant thermal boundary resistance displayed by the constriction, as measured by independent molecular-dynamics simulations. The constriction resistance is related to the confinement of low-frequency modes, as shown by vibrational density-of-states calculations. We used Monte Carlo simulations to conclude that the value of the constriction resistance may be explained by the specular reflections of this class of modes on the surface surrounding the constriction.
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U2 - 10.1103/PhysRevB.87.125410
DO - 10.1103/PhysRevB.87.125410
M3 - Article
AN - SCOPUS:84875286273
SN - 1098-0121
VL - 87
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 12
M1 - 125410
ER -