Data and code for: Transient stiffness evolution links atomic rearrangements to shear-band formation in metallic glasses

Résumé fourni par la source

Reproducibility package for the paper Transient stiffness evolution links atomic rearrangements to shear-band formation in metallic glasses by Rong-Hao Shi, Yun-Jiang Wang, Jürgen Eckert and Daniel Şopu. It contains the deformation data and the complete figure pipeline, so that every figure of the paper can be regenerated from the deposited caches. The study follows two independently prepared Cu₆₄Zr₃₆ metallic glasses of identical composition and geometry, one as-quenched and one relaxed, through athermal quasistatic shear. Each is a quasi-two-dimensional periodic cell of about 224 × 224 × 47 ų holding 150,000 atoms, prepared in LAMMPS with the Finnis–Sinclair embedded-atom potential of Mendelev and co-workers. Full per-atom configurations were stored at every loading step, one per strain increment of δγ = 1.1 × 10⁻⁴, which is what resolves the order in which local stiffness and plastic strain change. Contents. Per-frame caches of the coarse-grained equivalent stiffness field and of the shear, rotation and dilatation increments, covering the band-formation window of each glass, 311 frames for the as-quenched and 121 for the relaxed sample. Stress and accumulated tilt per loading step. The interatomic potential and the LAMMPS input of the shear run. The reference configuration and dynamical matrix used for the Hessian cross-check of Fig. 1b. All analysis and figure-generation scripts, with fixed random seeds, together with a conda environment file. Running it. python run_all.py inside code/pub regenerates every figure in order. Individual figures have their own entry points, listed in the README along with the figure-to-command map. The scripts read the two sample directories as they sit beside code/, so nothing needs to be configured, and the environment variables VORTEX_AQ and VORTEX_RX override the location if the data are moved. On the LAMMPS dumps. Only the configurations that the figure scripts actually open are included, namely the 33 isolated-event frames of Fig. 3 with their preceding frames, and the two initial frames used for the Voronoi and percolation analyses. This is 39 as-quenched and 21 relaxed dumps. The per-frame caches cover the full windows and drive every other panel. Complete trajectory dumps are available from the corresponding author on request. Licensing. The code is under the MIT License and the data under CC BY 4.0, with the covered files listed in LICENSE-CODE.txt and LICENSE-DATA.txt. The interatomic potential keeps its own terms.

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