Molecular dynamic simulation of multicomponent CoCrFeNiMn high-entropy alloy thin film deposition
arXiv:2606.09146 · doi:10.1080/15421406.2025.2504044
Abstract
The deposition and growth of a thin CoCrFeMnNi high-entropy alloy film on an Al(100) substrate were investigated by molecular dynamics simulation. Interatomic interactions were described using a calibrated set of Morse potentials combined with mixing rules for regular solutions. During a 100 ns simulation, 50,000 atoms with an incident energy of 10 eV were deposited, producing a film of about 6.1 nm thickness. The resulting film contains face-centred cubic (FCC), body-centred cubic (BCC), hexagonal close-packed (HCP), and amorphous regions. Analysis of the radial distribution function (RDF) was used to determine nearest-neighbour distances and estimate lattice parameters for the crystalline phases. The simulated phase composition and structural parameters are in good agreement with available experimental data.
Accepted manuscript. 12 pages, 5 figures. Published in Molecular Crystals and Liquid Crystals 769(7-8) (2025), 762-772. DOI: 10.1080/15421406.2025.2504044