A Gaussian Treatment for the Friction Issue of Lennard-Jones Potential in Layered Materials: Application to Friction between Graphene, MoS2 and Black Phosphorus

Abstract

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.

arXiv comment9 figures, 3 tables

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Cited by in corpus (11)

• Uncertainty Quantification in Classical Molecular Dynamics
• Interfacial thermal conductance in graphene/black phosphorus heterogeneous structures
• Continuum contact models for coupled adhesion and friction
• Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
• Self-assembled chiral phosphorus nanotubes from phosphorene: a molecular dynamics study
• Mechanical behavior of composite double wall nanotubes from carbon and phosphorous
• Misfit strain-induced energy dissipation for graphene/MoS2 heterostructure nanomechanical resonators
• A continuum contact model for friction between graphene sheets that accounts for surface anisotropy and curvature
• Misfit strain effect on the thermal expansion coefficient of graphene/MoS${}_2$ van der Waals heterostructures
• The statistical characteristics of static friction
• An Atomistic-based Finite Deformation Continuum Membrane Model for Monolayer Transition Metal Dichalcogenides