Simulation of Epitaxial Film–Substrate Interaction Potential

Abstract

The formation of the substrate surface potential based on the Lennard-Jones two-particle potential is investigated in this paper. A simple atom’s square lattice on the substrate surface is considered. The periodic potential of the substrate atoms is decomposed into a Fourier series. The amplitude ratio for different frequencies has been examined numerically. The substrate potential is approximated with high accuracy by the Frenkel–Kontorova potential at most parameter values. There is a field of parameters in which the term plays a significant role, with a period half as long as the period of the substrate atoms. The ground state of the monoatomic film is modeled on the substrate potential. The film may be in both crystalline and amorphous phases. The transition to the amorphous phase is associated with a change in the landscape of the substrate potential. There are introduced order parameters for structural phase transition in the thin film. When changing the parameters of the substrate, the order parameter experiences a jump when changing the phase of the film.

Structural Superlubricity of Two-Dimensional Materials: Mechanisms, Properties, Influencing Factors, and Applications

“…Stick-slip motion occurs when the dimensionless parameter η = 4πU 0 / ka 2 0 is greater than one, and smooth motion conditions are satisfied when it is less than one [28]. However, when discussing polyatomic and multipoint contacts, it is necessary to explain the interactions between neighboring atoms at the interface using the Frenkel-Kontorova model [29]. Computational simulations, such as molecular dynamics (MD) simulations and the first principles method, have been developed based on these two nanofriction models for tribological applications.…”