Molecular Dynamics Study of Friction between Ag Nanoparticle and Two-Dimensional Titanium Carbide Ti₂C (MXene)

Abstract

We report the results of atomistic simulations of friction between two-dimensional titanium carbide Ti2C (MXene) and a silver nanoparticle located on its surface. Numerical experiments were performed within classical molecular dynamics methods using a previously developed scheme for simulations of interactions between MXenes and metal nanoparticles. In the computer experiments performed, both tangential and shear forces were applied to the Ag nanoparticle to initiate its sliding on the surface of the Ti2C MXene. During the simulations, the nanotribological parameters of the studied system, such as the friction force, contact area, friction coefficient, and tangential shear, were computed. It is shown that, for the studied system, the friction coefficient does not depend on the velocity of nanoparticle movement or the contact area. Additionally, the sliding friction of the nanoparticle on the flexible substrate was considered. The latter case is characterized by a larger friction coefficient and contact area due to the formation of wrinkles on the surface of the substrate.

Keywords

• nanoparticle
• 2D crystal
• MXene
• molecular dynamics
• simulations
• friction coefficient