TY - JOUR A1 - Zhao, Jun-Hua A1 - Wei, Ning A1 - Fan, Z. A1 - Jiang, Jin-Wu A1 - Rabczuk, Timon T1 - Mechanical properties of three types of carbon allotropes JF - Nanotechnology N2 - Mechanical properties of three types of carbon allotropes KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2013 ER - TY - JOUR A1 - Zhao, Jun-Hua A1 - Wang, L. A1 - Jiang, Jin-Wu A1 - Wang, Z. A1 - Guo, Wanlin A1 - Rabczuk, Timon T1 - A comparative study of two molecular mechanics models based on harmonic potentials JF - Journal of Applied Physics N2 - A comparative study of two molecular mechanics models based on harmonic potentials KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2013 ER - TY - JOUR A1 - Zhao, Jun-Hua A1 - Kou, Liangzhi A1 - Jiang, Jin-Wu A1 - Rabczuk, Timon T1 - Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures JF - Nanotechnology N2 - Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2014 U6 - http://dx.doi.org/10.1088/0957-4484/25/29/295701 ER - TY - JOUR A1 - Zhao, Jun-Hua A1 - Jiang, Jin-Wu A1 - Jia, Yue A1 - Guo, Wanlin A1 - Rabczuk, Timon T1 - A theoretical analysis of cohesive energy between carbon nanotubes, graphene and substrates JF - Carbon N2 - Explicit solutions for the cohesive energy between carbon nanotubes, graphene and substrates are obtained through continuum modeling of the van der Waals interaction between them. The dependence of the cohesive energy on their size, spacing and crossing angles is analyzed. Checking against full atom molecular dynamics calculations and available experimental results shows that the continuum solution has high accuracy. The equilibrium distances between the nanotubes, graphene and substrates with minimum cohesive energy are also provided explicitly. The obtained analytical solution should be of great help for understanding the interaction between the nanostructures and substrates, and designing composites and nanoelectromechanical systems. KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2014 U6 - http://dx.doi.org/10.1016/j.carbon.2013.01.041 SP - 108 EP - 119 ER - TY - JOUR A1 - Zhao, Jiyun A1 - Jiang, Jin-Wu A1 - Wang, L. A1 - Guo, Wanlin A1 - Rabczuk, Timon T1 - Coarse-grained potentials of single-walled carbon nanotubes JF - Journal of the Mechanics and Physics of Solids N2 - Coarse-grained potentials of single-walled carbon nanotubes KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2014 ER - TY - JOUR A1 - Zhang, Yancheng A1 - Zhao, Jiyun A1 - Wei, Ning A1 - Jiang, Jin-Wu A1 - Rabczuk, Timon T1 - Effects of the dispersion of polymer wrapped two neighbouring single walled carbon nanotubes (SWNTs) on nanoengineering load transfer JF - Composites Part B: Engineering N2 - Effects of the dispersion of polymer wrapped two neighbouring single walled carbon nanotubes (SWNTs) on nanoengineering load transfer KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2013 SP - 1714 EP - 1721 ER - 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 - TY - JOUR A1 - Jiang, Jin-Wu A1 - Zhao, Jun-Hua A1 - Zhou, K. A1 - Rabczuk, Timon T1 - Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation JF - Journal of Applied Physics N2 - The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young’s modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85%±0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene. KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2012 U6 - http://dx.doi.org/10.1063/1.4729489 ER - TY - JOUR A1 - Jiang, Jin-Wu A1 - Zhao, Jun-Hua A1 - Rabczuk, Timon T1 - Size-Sensitive Young’s Modulus of Kinked Silicon Nanowires JF - Nanotechnology N2 - We perform both classical molecular dynamics simulations and beam model calculations to investigate the Young's modulus of kinked silicon nanowires (KSiNWs). The Young's modulus is found to be highly sensitive to the arm length of the kink and is essentially inversely proportional to the arm length. The mechanism underlying the size dependence is found to be the interplay between the kink angle potential and the arm length potential, where we obtain an analytic relationship between the Young's modulus and the arm length of the KSiNW. Our results provide insight into the application of this novel building block in nanomechanical devices. KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2013 U6 - http://dx.doi.org/10.1088/0957-4484/24/18/185702 ER -