https://github.com/fernandezfran/dftb_lisi_amorphous

Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"
https://github.com/fernandezfran/dftb_lisi_amorphous

amorphous-materials atomic-structures lithium-ion-batteries molecular-dynamics mossbauer nearest-neighbors nmr x-ray

Last synced: 6 months ago
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Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"

• Host: GitHub
• URL: https://github.com/fernandezfran/dftb_lisi_amorphous
• Owner: fernandezfran
• License: cc-by-sa-4.0
• Created: 2023-08-22T22:51:30.000Z (almost 3 years ago)
• Default Branch: main
• Last Pushed: 2023-12-11T22:02:57.000Z (over 2 years ago)
• Last Synced: 2025-09-05T11:56:16.769Z (11 months ago)
• Topics: amorphous-materials, atomic-structures, lithium-ion-batteries, molecular-dynamics, mossbauer, nearest-neighbors, nmr, x-ray
• Homepage: https://doi.org/10.1103/PhysRevB.108.144201
• Size: 1.08 MB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE
  • Citation: CITATION.bib

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README

          
# NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method

[![DOI](https://zenodo.org/badge/681853337.svg)](https://zenodo.org/badge/latestdoi/681853337)

[![PRB](https://img.shields.io/badge/PhysRevB-108.144201-b31033)](https://doi.org/10.1103/PhysRevB.108.144201)

[![arXiv](https://img.shields.io/badge/arXiv-2305.11006-b31b1b)](https://arxiv.org/abs/2305.11006)

This is a data repository to support the main work 

> Fernandez, F., Otero, M., Oviedo, M. B., Barraco, D. E., Paz, S. A., Leiva, E. P. M. (2023).

> NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional

> tight-binding method. _Physical Review B, 108_, 144201.

> DOI: https://doi.org/10.1103/PhysRevB.108.144201

The atomic configurations of the structures were obtained using the 

[lithiation_protocol](https://github.com/fernandezfran/lithiation_protocol) code. In the main work, 

these structures are analyzed with nearest neighbor models implemented in the 

[macchiato](https://github.com/fernandezfran/macchiato) Python package.

# Content

The `structures` folder contains the structures of the amorphous LiSi system.

These where obtained using [DFTB+](https://dftbplus.org/) and our previous 

[parameters](https://github.com/alexispaz/DFTB_LiSi) for this system. In 

`LiNSiM.xyz`, where `N` and `M` are the number of Li and Si atoms, respectively,

there is a frame in [xyz format](https://en.wikipedia.org/wiki/XYZ_file_format) 

from which the simulation can be restarted. Also, in `LiNSiM.out` is the DFTB+ 

output of that frame with the box size and other thermodynamic information.

# License

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0

International License. To view a copy of this license, consult the LICENSE file

or visit http://creativecommons.org/licenses/by-sa/4.0/ .

NOTE: The rights holder(s) for this work explicitly require that the attribution

conditions of this license are enforced. Use in part or in whole of this data is

permitted only under the condition that the scientific background of the

Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The

required references are specified in this file and must be included in resulting works.

# Required references

> Fernandez, F., Otero, M., Oviedo, M. B., Barraco, D. E., Paz, S. A., Leiva, E. P. M. (2023).

> NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional

> tight-binding method. _Physical Review B, 108_, 144201.

> DOI: https://doi.org/10.1103/PhysRevB.108.144201