Molecular dynamic simulation of multicomponent CoCrFeNiMn high-entropy alloy thin film deposition

2026/06/08 by Oleksandr I. Kushnerov, Sergey I. Ryabtsev, Valerij F. Bashev · 1 voice
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf · 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.

Citations

• LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Discussions

• Molecular dynamic simulation of multicomponent CoCrFeNiMn high-entropy alloy thin film deposition https://arxiv.org/abs/2606.09146 [bsky, 1 points, 0 comments]

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