DOI: 10.5281/zenodo.17335347
title: Cu–Zr(–Al) metallic‑glass dataset

description: This dataset accompanies/reflects the simulations in: “Avalanches in CuZrAl metallic glasses”Phys. Rev. E 111, 014107 – Published 3 January, 2025DOI: https://doi.org/10.1103/PhysRevE.111.014107

See the paper for full methods, parameters, and analysis choices.

What this dataset contains--------------------------Molecular‑dynamics (LAMMPS) samples of Cu–Zr(–Al) metallic glasses, prepared by quenching from 2000 K to 300 K ata specified cooling rate, then deformed via athermal quasistatic shear (AQS) at T = 300 K while recording stress–strainresponses and stress‑drop statistics.

Top‑level layout----------------Cu30Zr70_10_12/Cu37Zr37Al26_10_12/Cu40Zr40Al20_10_12/Cu45Zr45Al10_10_12/Cu47Zr47Al06_10_12/Cu50Zr50_10_11/Cu50Zr50_10_12/Cu50Zr50_10_13/Cu50Zr50_10_14/Cu50Zr50_10_15/Cu70Zr30_10_12/figure/

Naming convention-----------------Cu{CuPct}Zr{ZrPct}[Al{AlPct}]_10_{NN}

• Composition is given in atomic percent (e.g., Cu47Zr47Al06 → Cu47% Zr47% Al6%).• The suffix “10_{NN}” encodes the cooling rate Ṫ = 10^{NN} K/s (e.g., “10_12” → 10^12 K/s; “10_14” → 10^14 K/s).  – Multiple rates exist for Cu50Zr50 (10_11 … 10_15). Other compositions are at 10_12 K/s.

Inside each composition/rate folder-----------------------------------1/ 2/ … 100/        ← independent replicate runs (distinct initial configurations/seeds).

Typical per‑run contents (filenames may vary by workflow)---------------------------------------------------------• stress–strain data (e.g., stress_strain.*)• identified stress drops / intervals (e.g., drops.*)• LAMMPS logs and metadata (e.g., log.lammps, metadata.json if present)• optional atomistic dumps/snapshots (e.g., dump.*)

Coverage summary----------------At Ṫ = 10^12 K/s:  Cu30Zr70, Cu70Zr30, Cu47Zr47Al06, Cu45Zr45Al10, Cu40Zr40Al20, Cu37Zr37Al26.Cu50Zr50 at multiple Ṫ: 10^11, 10^12, 10^13, 10^14, 10^15 K/s.

Methodological notes (see paper for details)--------------------------------------------• Engine: LAMMPS with EAM potential for Cu–Zr(–Al). Hybrid MD+MC (VC‑SGC) used to target compositions.• Quench: 2000 K → 300 K at the rate encoded in the folder name; zero external pressure.• AQS: incremental shear with δγ = 1e‑4; stress–strain recorded per increment.• Stress‑drop detection: consecutive decreasing‑stress segments; drops < 1e‑4 GPa discarded.• System sizes used in the paper include N ≈ 6k (main), plus size‑effects at 3k/12k/24k atoms.• Figure folders contain data used for figures

Provenance & citation---------------------If you use these data, please cite the paper above. When reporting results, include composition, cooling rate, and run ID.

This dataset is licensed under the Creative Commons Attribution 4.0 International license (CC BY 4.0).You are free to share and adapt the material for any purpose, provided you give appropriate credit.

Link: https://creativecommons.org/licenses/by/4.0

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SB acknowledges support from the National Science Center in Poland through the SONATA BIS grant DEC-2023/50/E/ST3/00569 (PI: SB). 

SB acknowledges support from the Foundation for Polish Science in Poland through the FIRST TEAM FENG.02.02-IP.05-0177/23 project (PI: SB).