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Machine learning-driven synthesis of TiZrNbHfTaC_(5) high-entropy carbide

npj Computational Materials 2023年第1期9卷 2293-2303页

作者： alexander Ya.Pak Vadim Sotskov Arina A.gumovskaya Yuliya Z.Vassilyeva Zhanar S.Bolatova Yulia A.kvashnina gennady Ya.Mamontov alexander V.Shapeev alexander g.kvashnin National Research Tomsk Polytechnic University 30 Lenin AvenueTomsk 634050Russia Skolkovo Institute of Science and Technology Skolkovo Innovation CenterBolshoi Blv.30Building 1Moscow 121205Russia Pirogov Russian National Research Medical University 1 Ostrovityanova St.Moscow 117997Russia

Synthesis of high-entropy carbides(HEC)requires high temperatures that can be provided by electric arc plasma ***,the formation temperature of a single-phase sample remains ***,under some temperatures multi-phase structures can *** this work,we developed an approach for a controllable synthesis of HEC TiZrNbHfTaC_(5) based on theoretical and experimental *** 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 *** full agreement with the theory,the single-phase sample,produced with electric arc discharge,was observed at 2000 *** 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)*** 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.

关键词： carbide materials

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Cu-Au nanoparticles produced by the aggregation of gas-phase metal atoms for CO oxidation

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Aggregate 2022年第6期3卷 137-147页

作者： Ilya V.Chepkasov Viktor S.Baidyshev Artem A.golubnichiy Ivan S.Zamulin alexander g.kvashnin Sergey M.Kozlov Skolkovo Institute of Science and Technology MoscowRussia Katanov Khakas State University AbakanRussia Department of Chemical and Biomolecular Engineering National University of SingaporeSingaporeSingapore

Alloy nanoparticles(nanoalloys)are widely applied in heterogeneous catalysts,advanced electrodes,biomaterials,and other *** properties of nanoalloys can be tuned to a significant extent by their structures and compositions,which are governed by the employed synthetic *** such synthesis occurs in nonequilibrium conditions and yields nanoalloys with structures and properties that are different from those obtained in thermodynamic *** this work,we characterize how the non-equilibrium conditions during the synthesis of Cu-Au alloys via physical vapor deposition(PVD)affect their morphology,composition,electronic structure,and reactivity in CO *** used molecular dynamics to simulate the PVD synthesis of Cu-Au nanoalloys through the non-isothermal aggregation of Cu and Au atoms at a 3:1 ratio in the Ar atmosphere to obtain realistic structures of Cu-Au *** to the different aggregation kinetics of Au and Cu atoms,the average Au concentration in the obtained Cu-Au particles varied between 14% and 50% depending on the nanoparticle size and the aggregation *** functional simulations revealed that the reactivity of the obtained Cu-Au clusters toward CO and oxygen as well as Brønsted-Evans-Polanyi relations for CO oxidation significantly depend on whether the clusters had fcc,icosahedral,or amorphous structures and do not strongly correlate with the d-band centers of the adsorption *** study highlights the importance of the non-equilibrium character of nanoalloy structure and composition for their electronic structure and catalytic *** performed analysis of the reactivity of Cu-Au clusters with realistic structures in CO oxidation will help the optimization of Cu-Au catalysts for this societally important reaction.

关键词： alloys catalysis molecular dynamics

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