Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2010-05-25
J. Phys. Soc. Jpn., 79, 074604 (2010)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
18 pages, 4 figures. This manuscript is accepted for publication in JPSJ
Scientific paper
We investigate systematically the impacts of heat bath used in molecular dynamics simulations on heat conduction in nanostructures exemplified by Silicon Nanowires (SiNWs) and Silicon/Germanium nano junction. It is found that multiple layers of Nos\'e-Hoover heat bath are required to reduce the temperature jump at the boundary, while only a single layer of Langevin heat bath is sufficient to generate a linear temperature profile with small boundary temperature jump. Moreover, an intermediate value of heat bath parameter is recommended for both Nos\'e-Hoover and Langevin heat bath in order to achieve correct temperature profile and thermal conductivity in homogeneous materials. Furthermore, the thermal rectification ratio in Si/Ge thermal diode depends on the choice of Nos\'e-Hoover heat bath parameter remarkably, which may lead to non-physical results. In contrast, Langevin heat bath is recommended because it can produce consistent results with experiment in large heat bath parameter range.
Chen Jie
Li Baowen
Zhang Gang
No associations
LandOfFree
Molecular Dynamics Simulations of Heat Conduction in Nanostructures: Effect of Heat Bath does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Molecular Dynamics Simulations of Heat Conduction in Nanostructures: Effect of Heat Bath, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular Dynamics Simulations of Heat Conduction in Nanostructures: Effect of Heat Bath will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-297310