TY  - JOUR
A1  - Mortazavi, Bohayra
A1  - Pereira, Luiz Felipe C.
A1  - Jiang, Jin-Wu
A1  - Rabczuk, Timon
T1  - Modelling heat conduction in polycrystalline hexagonal boron-nitride films
JF  - Scientific Reports
N2  - We conducted extensive molecular dynamics simulations to investigate the thermal conductivity of polycrystalline hexagonal boron-nitride (h-BN) films. To this aim, we constructed large atomistic models of polycrystalline h-BN sheets with random and uniform grain configuration. By performing equilibrium molecular dynamics (EMD) simulations, we investigated the influence of the average grain size on the thermal conductivity of polycrystalline h-BN films at various temperatures. Using the EMD results, we constructed finite element models of polycrystalline h-BN sheets to probe the thermal conductivity of samples with larger grain sizes. Our multiscale investigations not only provide a general viewpoint regarding the heat conduction in h-BN films but also propose that polycrystalline h-BN sheets present high thermal conductivity comparable to monocrystalline sheets.
KW  - Wärmeleitfähigkeit
KW  - Bornitrid
KW  - Finite-Elemente-Methode
Y1  - 2015
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20170425-31534
ER  - 
TY  - JOUR
A1  - Jiang, Jin-Wu
A1  - Zhuang, Xiaoying
A1  - Rabczuk, Timon
T1  - Orientation dependent thermal conductance in single-layer MoS 2
JF  - Scientific Reports
N2  - We investigate the thermal conductivity in the armchair and zigzag MoS2 nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method. A strong orientation dependence is observed in the thermal conductivity. Particularly, the thermal conductivity for the armchair MoS2 nanoribbon is about 673.6 Wm−1 K−1 in the armchair nanoribbon, and 841.1 Wm−1 K−1 in the zigzag nanoribbon at room temperature. By calculating the Caroli transmission, we disclose the underlying mechanism for this strong orientation dependence to be the fewer phonon transport channels in the armchair MoS2 nanoribbon in the frequency range of [150, 200] cm−1. Through the scaling of the phonon dispersion, we further illustrate that the thermal conductivity calculated for the MoS2 nanoribbon is esentially in consistent with the superior thermal conductivity found for graphene.
KW  - Mechanische Eigenschaft
KW  - Wärmeleitfähigkeit
KW  - Nanoribbons, thermal conductivity
Y1  - 2013
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20170418-31417
ER  -