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  -