Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach; npj Computational Materials; Vol. 11
| Parent link: | npj Computational Materials.— .— Berlin: Springer Nature Vol. 11.— 2025.— Article number 163, 12 p. |
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| Autres auteurs: | , , , , , , , , , , |
| Résumé: | Title screen High-throughput search for new crystal structures is extensively assisted by data-driven solutions. Here we address their prospects for more narrowly focused applications in a data-efficient manner. To verify and experimentally validate the proposed approach, we consider the structure of higher tungsten borides, WB4.2, and eight metals as W substituents to set a search space comprising 375k+ inequivalent crystal structures for solid solutions. Their thermodynamic properties are predicted with errors of a few meV/atom using graph neural networks fine-tuned on the DFT-derived properties of ca. 200 entries. Among the substituents considered, Ta provides the widest range of predicted stable concentrations and leads to the most considerable changes in mechanical properties. The vacuumless arc plasma method is used to perform synthesis of higher tungsten borides with different concentrations of Ta. Vickers hardness of WB5-x samples with different Ta contents is measured, showing increase in hardness Текстовый файл AM_Agreement |
| Langue: | anglais |
| Publié: |
2025
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| Sujets: | |
| Accès en ligne: | https://doi.org/10.1038/s41524-025-01628-z |
| Format: | Électronique Chapitre de livre |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=680857 |
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| 200 | 1 | |a Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach |f Nikita A. Matsokin, Roman A. Eremin, Anastasia A. Kuznetsova [et al.] | |
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| 330 | |a High-throughput search for new crystal structures is extensively assisted by data-driven solutions. Here we address their prospects for more narrowly focused applications in a data-efficient manner. To verify and experimentally validate the proposed approach, we consider the structure of higher tungsten borides, WB4.2, and eight metals as W substituents to set a search space comprising 375k+ inequivalent crystal structures for solid solutions. Their thermodynamic properties are predicted with errors of a few meV/atom using graph neural networks fine-tuned on the DFT-derived properties of ca. 200 entries. Among the substituents considered, Ta provides the widest range of predicted stable concentrations and leads to the most considerable changes in mechanical properties. The vacuumless arc plasma method is used to perform synthesis of higher tungsten borides with different concentrations of Ta. Vickers hardness of WB5-x samples with different Ta contents is measured, showing increase in hardness | ||
| 336 | |a Текстовый файл | ||
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| 461 | 1 | |t npj Computational Materials |c Berlin |n Springer Nature | |
| 463 | 1 | |t Vol. 11 |v Article number 163, 12 p. |d 2025 | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a Mechanical properties | |
| 610 | 1 | |a crystal structures | |
| 610 | 1 | |a hardness | |
| 610 | 1 | |a vacuumless arc plasma | |
| 701 | 1 | |a Matsokin |b N. A. |g Nikita Alekseevich | |
| 701 | 1 | |a Eremin |b R. A. |g Roman Aleksandrovich | |
| 701 | 1 | |a Kuznetsova |b A. A. |g Anastasiya Andreevna | |
| 701 | 1 | |a Khumonen |b I. S. |g Innokenty | |
| 701 | 1 | |a Kravtsov |b A. V. |g Aleksey Valerjevich | |
| 701 | 1 | |a Lazarev |b V. D. |g Vladimir Dmitrievich | |
| 701 | 1 | |a Vasiljeva (Vassilyeva) |b Yu. Z. |c specialist in the field of electric power engineering |c Researcher, Associate Professor of Tomsk Polytechnic University, Candidate of Technical Sciences |f 1995- |g Yuliya Zakharovna |9 22376 | |
| 701 | 1 | |a Pak |b A. Ya. |c specialist in the field of electrical engineering |c Professor of Tomsk Polytechnic University, Doctor of Technical Sciences |f 1986- |g Aleksandr Yakovlevich |9 17660 | |
| 701 | 1 | |a Budenniy |b S. A. |g Semen Andreevich | |
| 701 | 1 | |a Kvashnin |b A. G. |g Aleksandr Gennadjevich | |
| 701 | 1 | |a Osiptsov |b A. A. |g Andrey Aleksandrovich | |
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