Semiquantum molecular dynamics simulation of thermal properties and heat transport in low-dimensional nanostructures

We present a detailed description of semiquantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum sta...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Vol. 86; no. 6
Main Authors: Savin, Alexander V., Kosevich, Yuriy A., Cantarero, Andres
Format: Journal Article
Language:English
Published: 27-08-2012
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Summary:We present a detailed description of semiquantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density. The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. The semiquantum molecular dynamics approach allows us to model the transition in the rough-edge nanoribbons from the thermal-insulator-like behavior at high temperature, when the thermal conductivity decreases with the conductor length, to the ballistic-conductor-like behavior at low temperature, when the thermal conductivity increases with the conductor length. We also show how the combination of strong non-linearity of periodic inter-atomic potentials with the quantum statistics of phonons changes completely the low-temperature thermal conductivity of the system.
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ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.86.064305