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 experi...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,WB_(4.2),and eightmetals asWsubstituents 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.Amongthe substituents considered,Ta provides thewidest range of predicted stable concentrations and leads to the most considerable changes inmechanical properties.The vacuumless arc plasmamethod is used to perform synthesis of higher tungsten borides with different concentrations of Ta.Vickers hardness of WB_(5-x)samples with different Ta contents is measured,showing increase in hardness.展开更多
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 tempe...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 TiZrNbHfTaC_(5) 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.展开更多
基金platform(Sber,Moscow,Russia)used for calculations with GNN models.DFT calculations were carried out using Skoltech supercomputer Zhores.Experiments on the vacuumless synthesis of higher tungsten boride were carried out with support from the Ministry of Science,Higher Education of the Russian Federation in part of the Science program(Project FSWW-2025-0003).
文摘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,WB_(4.2),and eightmetals asWsubstituents 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.Amongthe substituents considered,Ta provides thewidest range of predicted stable concentrations and leads to the most considerable changes inmechanical properties.The vacuumless arc plasmamethod is used to perform synthesis of higher tungsten borides with different concentrations of Ta.Vickers hardness of WB_(5-x)samples with different Ta contents is measured,showing increase in hardness.
文摘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 TiZrNbHfTaC_(5) 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.
