Molecular Dynamics Simulation Data: AlCoCuFeNi High-Entropy Alloy Thin Film Deposition on Silicon

This dataset provides the atomic structure trajectories (molecular dynamics snapshots) representing the growth of an AlCoCuFeNi high-entropy alloy thin film on a monocrystalline Silicon (100) substrate. Data Content:The dataset consists of LAMMPS dump files capturing the evolution of the atomic structure during the physical vapor deposition (PVD) process. These files allow researchers to perform independent structural analysis, including: Phase composition analysis (e.g., Common Neighbor Analysis - CNA). Radial Distribution Function (RDF) calculations for individual phases. Microstructural characterization (morphology of islands, grain boundaries, and segregation). Simulation Methodology:The data were generated using classical molecular dynamics (MD) simulations via the LAMMPS code. Deposition parameters: Atoms were deposited with a kinetic energy of 0.1 eV, corresponding to thermal evaporation conditions. Substrate: Si(100) kept at 300 K. Interatomic Potentials: Metal-Metal: EAM alloy potential described by Zhou et al. [Phys. Rev. B 69, 144113 (2004)]. Si-Si: Stillinger-Weber (SW) potential. Metal-Si: Lennard-Jones (LJ) potential. Atom Type Mapping:The dump files utilize numeric atom IDs. For proper visualization (e.g., in OVITO), use the following mapping: Type 1: Al (Aluminum) Type 2: Co (Cobalt) Type 3: Cu (Copper) Type 4: Fe (Iron) Type 5: Ni (Nickel) Type 6: Si (Silicon) Files included:Atomic structure trajectory (dump).Interatomic potential files (.eam.alloy, .sw) used for the simulation.