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Published October 31, 2025 | Version v1
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Exploring the impact of Ti/Al on L1₂ nanoprecipitation and deformation behavior in CoNiFeAlTi multi-principal element alloys through atomistic simulations

Authors/Creators

Description

## Dataset Contents

This dataset contains atomistic simulation output files corresponding to the figures presented in the above publication.  
All simulations were performed using hybrid Molecular Dynamics / Monte Carlo (MD/MC) and Molecular Dynamics tensile tests with LAMMPS.

Each file corresponds to data used for figures illustrating nanoprecipitation, potential energy evolution, stacking fault energy (SFE) analysis, and tensile behavior for different CoNiFeAlTi alloy compositions.

| File name | Description |
|------------|-------------|
| **A_fig1b.dat**, **A_fig1c.dat**, **A_fig1d.dat**, **A_fig1e.dat** | Data used to generate **Figure 1** (hybrid MD/MC results): time evolution of L1₂ atomic fraction and system potential energy at different temperatures for four alloy compositions — (CoNiFe)₈₄(Al₈Ti₈), (CoNiFe)₈₆(Al₇Ti₇), (CoNiFe)₈₈(Al₆Ti₆), and (CoNiFe)₉₄(Al₄Ti₂). |
| **A_fig2d_O.dat.csv**, **A_fig2d_R.dat.csv**, **A_fig2e_O.dat.csv**, **A_fig2e_R.dat.csv** | Stress–strain curves and dislocation evolution during uniaxial tensile tests (ordered vs. random configurations) used in **Figure 2**. “O” indicates ordered systems (after hybrid MD/MC with L1₂ nanoprecipitates) and “R” indicates random solid solutions. |
| **A_fig3a_O.dat.csv**, **A_fig3a_R.dat.csv** | Data for **Figure 3**: dislocation length evolution (Shockley and stair-rod components) during tension for ordered and random Al₇Ti₇ alloys. |
| **A_fig5c_O.dat.csv**, **A_fig5c_R.dat.csv** | **Figure 5** stacking fault energy (SFE) calculations. Contain generalized stacking fault energy curves and extracted mean SFE values for ordered and random structures. |

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## Notes

- **O** = Ordered structures containing L1₂ nanoprecipitates (after 14 million MD/MC swap attempts).  
- **R** = Random solid-solution structures before ordering.  
- **Units:**
  - Stress — GPa  
  - Strain — dimensionless  
  - Energy — eV or mJ·m⁻² (depending on file)  
  - Time — MD step or swap attempt count  
- Data can be visualized using Python/Matplotlib, Origin, or Gnuplot.

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## License

This dataset is released under the Creative Commons Attribution 4.0 International (CC BY 4.0) license via Zenodo.  
You are free to share and adapt the material for any purpose, provided that appropriate credit is given to the authors and source.  
See the full license at: [https://creativecommons.org/licenses/by/4.0/](https://creativecommons.org/licenses/by/4.0/)

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## Funding Acknowledgment

SB thanks support from SONATA BIS, grant number DEC-2023/50/E/ST3/00569 from the National Science Centre,  
and FIRST TEAM FENG.02.02-IP.05-0177/23 from the Foundation for Polish Science (FNP).

Files

dataset_nanoprecipitation.zip

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Additional details

Related works

Is supplement to
Publication: 10.1016/j.jallcom.2025.181580 (DOI)