Papers by Keyword: Quantum Correction

Abstract: Carbon nanotubes (CNTs) is a well thermal transport nano materials, however, the thermal conductivity of CNTs has not been well established, only a few groups had reported experimental data and the existed simulation results ranged widely. Specially, the conclusions in low temperature section and dynamic structures were not very clearly. In this paper, the methods based on phonon scattering theory were applied to explore the thermal transport properties CNTs. The investigation was carried out under the conditions of temperature and axial strain. In the consideration of quantum effect, the thermal conductivity increased linearly with the growth of temperature in low-temperature section, and began to decrease gradually when the temperature exceeded a definite value. If an axial strain was concerned, there was an increasing trend of thermal conductivity as the stretch strain increases. However, after the strain exceeded a particular value the thermal conductivity decreased significantly. In addition, the high frequency phonon peak in PDOS was found to be an important parameter in describing thermal transport properties of dynamic structures.

Abstract: Thermal conductivities of bulk silicon are calculated by equilibrium molecular dynamics (MD) simulations. Applying common used quantum corrections to the MD results, does not bring them into better agreement with the theoretical predictions or experimental data, while the uncorrected values are closer to the theoretical predictions and experiments below 400K. By assessing the validity of quantum corrections according to theoretical calculations and MD simulations, we demonstrate that the hypothesis of equating the heat fluxes is not reliable. In addition, we explore that the rations of thermal conductivities of MD simulations and quantum calculations are approximate to 1. Then a modified quantum correction for mapping MD simulations to quantum systems is proposed.