Machine learning-driven synthesis of TiZrNbHfTaC5 high-entropy carbide

Machine learning-driven synthesis of TiZrNbHfTaC5 high-entropy carbide

Dades bibliogràfiques
Parent link:npj Computational Materials
Vol. 9.— 2023.— [7, 11 p.]
Autor corporatiu: Национальный исследовательский Томский политехнический университет Инженерная школа энергетики Научно-образовательный центр И. Н. Бутакова (НОЦ И. Н. Бутакова)
Altres autors: Pak A. Ya. Aleksandr Yakovlevich, Sotskov V. Vadim, Gumovskaya A. A. Arina Andreevna, Vasiljeva (Vassilyeva) Yu. Z. Yuliya Zakharovna, Bolatova Zh. S. Zhanar Sanatovna, Kvashnina Yu. A. Yulia Aleksandrovna, Mamontov G. Ya. Gennady Yakovlevich, Shapeev A. V. Aleksandr Vasilevich, Kvashnin A. G. Aleksandr Gennadjevich
Sumari:Title screen
Synthesis of high-entropy carbides (HEC) requires high temperatures that can be provided by electric arc plasma method. However, the formation temperature of a single-phase sample remains unknown. Moreover, under some temperatures multi-phase structures can emerge. In this work, we developed an approach for a controllable synthesis of HEC TiZrNbHfTaC5 based on theoretical and experimental techniques. We used Canonical Monte Carlo (CMC) simulations with the machine learning interatomic potentials to determine the temperature conditions for the formation of single-phase and multi-phase samples. In full agreement with the theory, the single-phase sample, produced with electric arc discharge, was observed at 2000 K. Below 1200 K, the sample decomposed into (Ti-Nb-Ta)C, and a mixture of (Zr-Hf-Ta)C, (Zr-Nb-Hf)C, (Zr-Nb)C, and (Zr-Ta)C. Our results demonstrate the conditions for the formation of HEC and we anticipate that our approach can pave the way towards targeted synthesis of multicomponent materials.
Режим доступа: по договору с организацией-держателем ресурса
Publicat: 2023
Matèries:
электронный ресурс
труды учёных ТПУ
atomistic models
ceramics
Accés en línia:https://doi.org/10.1038/s41524-022-00955-9
Format: Electrònic Capítol de llibre
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=669103

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