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  -