TY - JOUR A1 - Jiang, Jin-Wu A1 - Rabczuk, Timon A1 - Park, Harold S. T1 - A Stillinger-Weber Potential for Single-Layer Black Phosphorus, and the Importance of Cross-Pucker Interactions for Negative Poisson's Ratio and Edge Stress-Induced Bending JF - Nanoscale N2 - The distinguishing structural feature of single-layered black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger–Weber potential for single-layered black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layered black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing the edge stress-induced bending of single-layered black phosphorus that has been reported in ab initio calculations. KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2015 U6 - http://dx.doi.org/10.1039/C4NR07341J 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 - Arash, Behrouz A1 - Rabczuk, Timon A1 - Jiang, Jin-Wu T1 - Nanoresonators and their applications: a state of the art review JF - Applied Physics Reviews N2 - Nanoresonators and their applications: a state of the art review KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2015 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 - 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, 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 - Jiang, Jin-Wu A1 - Wang, Bing-Shen A1 - Rabczuk, Timon T1 - Phonon modes in single-walled molybdenum disulphide nanotubes: lattice dynamics calculation and molecular dynamics simulation JF - Nanotechnology N2 - Phonon modes in single-walled molybdenum disulphide nanotubes: lattice dynamics calculation and molecular dynamics simulation KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2014 ER - TY - JOUR A1 - Jiang, Jin-Wu A1 - Park, Harold S. A1 - Rabczuk, Timon T1 - MoS2 nanoresonators: intrinsically better than graphene? JF - Nanoscale N2 - MoS2 nanoresonators: intrinsically better than graphene? KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2014 SP - 3618 EP - 3625 ER - 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 - Jiang, Jin-Wu A1 - Wang, Bing-Shen A1 - Rabczuk, Timon T1 - Why twisting angles are diverse in graphene Moir’e patterns? JF - Journal of Applied Physics N2 - Why twisting angles are diverse in graphene Moir’e patterns? KW - Angewandte Mathematik KW - Strukturmechanik Y1 - 2013 ER -