Screening of material defects using universal machine-learning interatomic potentials
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866915235578773504 |
|---|---|
| author | Berger, Ethan Bagheri, Mohammad Komsa, Hannu-Pekka |
| author_facet | Berger, Ethan Bagheri, Mohammad Komsa, Hannu-Pekka |
| contents | Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated by the invent of universal machine-learning interatomic potentials that offer first principles accuracy at orders of magnitude lower computational cost. Their application to the screening of defects with desired properties or to finding new stable compounds with high density of defects, however, has not been explored. Here, we show that the universal machine-learning interatomic potentials have reached sufficient accuracy to enable large-scale screening of defective materials. We carried out vacancy calculations for 86 259 materials in the Materials Project database and analyzed the formation energies in terms of oxidation numbers. We further demonstrate the application of these models for finding new materials at or below the convex hull of known materials and for simulated etching of low-dimensional materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_06993 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Screening of material defects using universal machine-learning interatomic potentials Berger, Ethan Bagheri, Mohammad Komsa, Hannu-Pekka Materials Science Computational Physics Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated by the invent of universal machine-learning interatomic potentials that offer first principles accuracy at orders of magnitude lower computational cost. Their application to the screening of defects with desired properties or to finding new stable compounds with high density of defects, however, has not been explored. Here, we show that the universal machine-learning interatomic potentials have reached sufficient accuracy to enable large-scale screening of defective materials. We carried out vacancy calculations for 86 259 materials in the Materials Project database and analyzed the formation energies in terms of oxidation numbers. We further demonstrate the application of these models for finding new materials at or below the convex hull of known materials and for simulated etching of low-dimensional materials. |
| title | Screening of material defects using universal machine-learning interatomic potentials |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2504.06993 |