Deposition and Growth of the AlCoCuFeNi High-Entropy Alloy Thin Film: Molecular Dynamics Simulation

Abstract

The growth of a thin film of a high-entropy AlCoCuFeNi alloy on a substrate of silicon (100) was studied using molecular dynamics modeling. The simulation was carried out using the embedded atom model to describe the interaction among Al–Co–Cu–Ni–Fe. Interaction between the atoms of Al, Co, Cu, Fe, Ni, and the Si substrate was modeled using the Lennard–Jones potential, and the interaction between the silicon atoms was described using the Stillinger–Weber potential. Total simulation time has reached 50 ns. It was found that at the first stage of deposition small clusters were formed and the process of crystallization started after ~5 ns of simulation, at the characteristic sizes of clusters of about 2 nm. At the end of the simulation, after the 50 ns of modeling, the simulated film contains a face-centered cubic phase, a body-centered cubic phase, a hexagonal close-packed phase, and an amorphous phase. An analysis of the radial distribution of atoms made it possible to determine the distances between the nearest neighbors and estimate the lattice parameters of these phases.