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

2015/01/09 by Jin-Wu Jiang, Harold S. Park · 85 citations
Materials Science · Physics and Astronomy · #2D Materials and Applications #Black phosphorus #Energy (signal processing) #Force Microscopy Techniques and Applications #Gaussian #Gaussian process #Graphene research and applications #Potential energy #Potential method #Shear (geology) #Simple (philosophy) #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/1.4916538

published in Journal of Applied Physics 117(12) (American Institute of Physics) · 9 figures, 3 tables

arxiv created 2015/01/09 · openalex publication_date 2015/03/27 · arxiv updated 2015/04/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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.

Cited by

• Continuum contact models for coupled adhesion and friction
• On mechanical behaviors of few-layer black phosphorus. [europepmc]
• Mechanical Behaviors of Angle-Ply Black Phosphorus by Molecular Dynamics Simulations. [europepmc]
• Strain-Modulated Band Engineering in Two-Dimensional Black Phosphorus/MoS 2 van der Waals Heterojunction. [europepmc]
• Uncertainty quantification in classical molecular dynamics. [europepmc]
• Atomic-Scale Superlubricity in Ti 2 CO 2 @MoS 2 Layered Heterojunctions Interface: A First Principles Calculation Study. [europepmc]

Related

• Role of long-range van der Waals interaction in the coefficient of static friction
• Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
• Dependency of Sliding Friction for Two Dimensional Systems on Electronegativity
• Accurate multiscale simulation of frictional interfaces by Quantum Mechanics/Green's Function molecular dynamics
• A survey of interlayer interaction models for graphene and other 2D materials