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 - 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 - 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 - 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 - 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 - 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 - 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 -
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 - Park, Harold S.
A1 - Rabczuk, Timon
T1 - Enhancing the mass sensitivity of graphene nanoresonators via nonlinear oscillations: The effective strain mechanism
JF - Nanotechnology
N2 - Enhancing the mass sensitivity of graphene nanoresonators via nonlinear oscillations: The effective strain mechanism
KW - Angewandte Mathematik
KW - Strukturmechanik
Y1 - 2012
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 - 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 - 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 - Jiang, Jin-Wu
A1 - Park, Harold S.
A1 - Gall, K.
A1 - Leach, A.
A1 - Rabczuk, Timon
T1 - A Surface Stacking Fault Energy Approach to Predicting Defect Nucleation in Surface-Dominated Nanostructures
JF - Journal of the Mechanics and Physics of Solids
N2 - A Surface Stacking Fault Energy Approach to Predicting Defect Nucleation in Surface-Dominated Nanostructures
KW - Angewandte Mathematik
KW - Strukturmechanik
Y1 - 2013
ER -
TY - JOUR
A1 - Jiang, Jin-Wu
A1 - Rabczuk, Timon
T1 - Mechanical Oscillation of Kinked Silicon Nanowires: a Natural Nanoscale Spring
JF - Applied Physics Letters
N2 - Mechanical Oscillation of Kinked Silicon Nanowires: a Natural Nanoscale Spring
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 -
TY - JOUR
A1 - Jiang, Jin-Wu
A1 - Wang, Bing-Shen
A1 - Rabczuk, Timon
T1 - Acoustic and breathing phonon modes in bilayer graphene with Moire-acute patterns
JF - Applied Physics Letters
N2 - The lattice dynamics properties are investigated for twisting bilayer graphene. There are big jumps for the inter-layer potential at twisting angle θ=0° and 60°, implying the stability of Bernal-stacking and the instability of AA-stacking structures, while a long platform in [8,55]° indicates the ease of twisting bilayer graphene in this wide angle range. Significant frequency shifts are observed for the z breathing mode around θ=0° and 60°, while the frequency is a constant in a wide range [8,55]°. Using the z breathing mode, a mechanical nanoresonator is proposed to operate on a robust resonant frequency in terahertz range.
KW - Angewandte Mathematik
KW - Strukturmechanik
Y1 - 2012
U6 - http://dx.doi.org/10.1063/1.4735246
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 - Jiang, Jin-Wu
A1 - Rabczuk, Timon
T1 - Modulation of Thermal Conductivity in kinked Silicon Nanowires: Phonon interchanging and pinching effects or Reduction of thermal conductivity in kinked silicon nanowire superlattices
JF - Nano Letters
N2 - Modulation of Thermal Conductivity in kinked Silicon Nanowires: Phonon interchanging and pinching effects or Reduction of thermal conductivity in kinked silicon nanowire superlattices
KW - Angewandte Mathematik
KW - Strukturmechanik
Y1 - 2013
ER -