A Gaussian treatment for the friction issue of Lennard-Jones potential in layered materials: Application to friction between graphene, MoS2, and black phosphorus

作者：Jiang, Jin-Wu^*; Park, Harold S.

来源：Journal of Applied Physics, 2015, 117(12): 124304.

DOI：10.1063/1.4916538

The Lennard-Jones potential is widely used to describe the interlayer interactions within layered materials like graphene. However, it is also widely known that this potential strongly underestimates the frictional properties for layered materials. Here, we propose to supplement the Lennard-Jones potential by a Gaussian-type potential, which enables more accurate calculations of the frictional properties of two-dimensional layered materials. Furthermore, the Gaussian potential is computationally simple as it introduces only one additional potential parameter that is determined by the interlayer shear mode in the layered structure. The resulting Lennard-Jones-Gaussian potential is applied to compute the interlayer cohesive energy and frictional energy for graphene, MoS2, black phosphorus, and their heterostructures.

• 出版日期2015-3-28
• 单位上海大学