Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach; npj Computational Materials; Vol. 11

Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach; npj Computational Materials; Vol. 11

Xehetasun bibliografikoak
Parent link:npj Computational Materials.— .— Berlin: Springer Nature
Vol. 11.— 2025.— Article number 163, 12 p.
Beste egile batzuk: Matsokin N. A. Nikita Alekseevich, Eremin R. A. Roman Aleksandrovich, Kuznetsova A. A. Anastasiya Andreevna, Khumonen I. S. Innokenty, Kravtsov A. V. Aleksey Valerjevich, Lazarev V. D. Vladimir Dmitrievich, Vasiljeva (Vassilyeva) Yu. Z. Yuliya Zakharovna, Pak A. Ya. Aleksandr Yakovlevich, Budenniy S. A. Semen Andreevich, Kvashnin A. G. Aleksandr Gennadjevich, Osiptsov A. A. Andrey Aleksandrovich
Gaia: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
Hizkuntza:ingelesa
Argitaratua: 2025
Gaiak:
электронный ресурс
труды учёных ТПУ
Mechanical properties
crystal structures
hardness
vacuumless arc plasma
Sarrera elektronikoa:https://doi.org/10.1038/s41524-025-01628-z
Formatua: Baliabide elektronikoa Liburu kapitulua
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=680857

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