2026-10-14T13:02:15Z https://www.scidb.cn/oai

10.57760/sciencedb.43471 2026-07-20T10:27:47Z

2026-07-20 LAMMPS Molecular Dynamics Simulation Dataset for Dislocation–S-Phase Precipitate Interaction in Al–Cu–Mg Alloys doi:10.57760/sciencedb.43471 en This dataset contains the supporting LAMMPS simulation files for investigating the interaction between edge dislocations and rod-like S-phase (Al₂CuMg) precipitates in Al–Cu–Mg alloys, which can fully reproduce the representative L18D12 model shear loading simulation at 300 K described in the corresponding paper.Three core files are provided: (1) Shear.in, the LAMMPS input script integrating energy minimization, thermal equilibrium, shear deformation, virial stress calculation and trajectory output; (2) CuMgAl.eam.alloy, the EAM interatomic potential file for Al–Cu–Mg ternary system; (3) Final_edge_rm_Srod_30x30x25_L18D12_raw.lmp, the initial atomic configuration file containing Al matrix, pre-existing edge dislocation and rod-shaped S-phase precipitate with 18 nm length and 12 nm diameter.All simulations adopt LAMMPS metal unit style, periodic boundary conditions along x and z axes, and free boundary along y axis. The simulation temperature is fixed at 300 K with 20 ps thermal relaxation and 1000 ps shear loading, and the top slab is loaded at a velocity of 5.0 m/s along x direction. The script automatically outputs relaxation trajectories, shear trajectories, global shear stress thermodynamic data, intermediate atomic configurations and restart files. Each trajectory file records centrosymmetry parameter and per-atom virial stress tensor components. Three cross-verifiable global xy shear stress values (tauVir_MPa, tauSys_MPa, tauAtomAll_MPa) are exported for quantitative analysis.Serial and parallel execution commands for LAMMPS are provided in the README file. Output files include time-series data of engineering shear strain, temperature and shear stress, and trajectories can be visualized and post-processed via OVITO software. This dataset only corresponds to the L18D12 S-phase model under 5.0 m/s loading velocity; initial configuration files matching other precipitate sizes and loading rates are not included. OVITO pipeline files and automated post-processing Python scripts are excluded from this dataset. Al–Cu–Mg alloy; S-phase precipitate; dislocation-precipitate interaction; LAMMPS; molecular dynamics simulation; EAM potential; virial stress; metallic materials Yongjie Liu PUBLIC https://creativecommons.org/licenses/by-nc/4.0/ dataset Science Data Bank