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| Format: | Recurso digital |
| Language: | English |
| Published: |
Zenodo
2025
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| Online Access: | https://doi.org/10.5281/zenodo.17144932 |
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Table of Contents:
- <p>This repository provides machine learning interatomic potentials for Ti-V-Ta-W high-entropy alloys, along with example input files for LAMMPS simulations. Two potential models are included:</p> <ul> <li>Linear machine learning potential: lammps_bso4_snap1_params.pot</li> <li>Kernel machine learning potential: lammps_bso4_kernl_params.pot</li> </ul> <p>To illustrate their use, we also provide an example calculation of the elastic constants, adapted from the LAMMPS ELASTIC example. The example requires the following four input files:</p> <ul> <li>init.mod</li> <li>potential.mod</li> <li>displace.mod</li> <li>in.elastic</li> </ul> <p>The file potential.mod demonstrates how to load and apply the machine learning potentials for the Ti-V-Ta-W system. In addition, a sample structure of the equimolar Ti-V-Ta-W alloy is provided.</p> <p>Requirements:<br>To run the simulations, a LAMMPS build with machine learning potential support is required. Instructions and installation details can be found in the MILADY documentation (https://ai-atoms.github.io/milady-docs/).</p> <p>Contents:</p> <p>Machine learning potentials:</p> <ul> <li>lammps_bso4_snap1_params.pot</li> <li>lammps_bso4_kernl_params.pot</li> </ul> <p>Example input files for elastic constants:</p> <ul> <li>init.mod, potential.mod, displace.mod, in.elastic</li> <li>Example structure: equimolar Ti-V-Ta-W alloy structure (structure.lammps)</li> </ul> <p>Publication:<br>The methodology and development of these potentials are described in the manuscript currently under review in Physical Review B:</p> <p>Jan S. Wróbel, Anruo Zhong, Alexandra M. Goryaeva, Duc Nguyen-Manh, Axel E. Poisvert, Manuel Athenes, and Mihai-Cosmin Marinica, “Data-driven sampling for predicting composition-dependent thermoelasticity, melting and defect anharmonic contributions in Ti-V-Ta-W high-entropy alloys.”</p> <p>A preprint of the article is available on SSRN: https://ssrn.com/abstract=4909972</p> <p>Usage:<br>The example folder can be used as a starting point to perform calculations of elastic properties with LAMMPS using the provided ML potentials. Users can adapt the input scripts for other simulations such as defect calculations, thermodynamics, or molecular dynamics.</p>