Simulations of zns deposition on Ag2S surface and formation of Ag2S/ZnS heteronanostructure

Simulation of ZnS deposition from aqueous solution on a surface of crystalline Ag2S has been performed to determine the features of formation of Ag2S/ZnS heteronanostructures. The classical molecular dynamics and density functional theory have been used to study the features of the initial stages of ZnS growth on Ag2S [001] surface. By classical molecular dynamics it was established that sulfur atoms initially are adsorbed on the Ag2S. Zinc atoms were shown to be adsorbed after sulfur atoms. However, the final location of the first adsorbed Zn layer was closer to the Ag2S surface than location of the first adsorbed S layer. Density functional theory calculation showed that Zn atoms were indeed closer to Ag2S surface and confirmed classical molecular dynamics results. However, density functional theory results are more precise since they made possible to account for Ag2S surface reconstruction. © 2020 Institute of Physics Publishing. All rights reserved.This study was supported by the Russian Science Foundation (grant no. 19-79-10101) through the Institute of Solid State Chemistry of the Ural Branch of the RAS

Machine Learning Interatomic Potential for CoCrFeMnNi in Wide Pressure-Temperature Range

A machine learning interatomic potential (MLIP) was parametrized for CoCrFeMnNi high-entropy alloy using DFT data as dataset. Obtained MLIP allows to reproduce DFT energies and forces with small error. Experimental pressure dependence of lattice parameter is reproduced well by presented MLIP.Computations were performed on the Uran supercomputer at the IMM UB RAS. The reported study was funded by RFBR according to the research project № 20-33-90171

Liquid–Crystal Structure Inheritance in Machine Learning Potentials for Network-Forming Systems

It has been studied whether machine learning interatomic potentials parameterized with only disordered configurations corresponding to liquid can describe the properties of crystalline phases and predict their structure. The study has been performed for a network-forming system SiO2, which has numerous polymorphic phases significantly different in structure and density. Using only high-temperature disordered configurations, a machine learning interatomic potential based on artificial neural networks (DeePMD model) has been parameterized. The potential reproduces well ab initio dependences of the energy on the volume and the vibrational density of states for all considered tetra- and octahedral crystalline phases of SiO2. Furthermore, the combination of the evolutionary algorithm and the developed DeePMD potential has made it possible to reproduce the really observed crystalline structures of SiO2. Such a good liquid–crystal portability of the machine learning interatomic potential opens prospects for the simulation of the structure and properties of new systems for which experimental information on crystalline phases is absent. © 2023, The Author(s).Russian Academy of Sciences, РАН; Ural Branch, Russian Academy of Sciences, UB RAS; Russian Science Foundation, RSF: 22-22-00506; National Research Center "Kurchatov Institute", NRC KIThis study was supported by the Russian Science Foundation (project no. 22-22-00506, https://rscf.ru/project/22-22-00506/ ).The numerical calculations were carried out using the Uran supercomputer, Institute of Mathematics and Mechanics, Ural Branch, Russian Academy of Sciences; equipment of the Common Access Center Complex for Modeling and Processing of Data of Mega-Class Research Facilities, National Research Center Kurchatov Institute (http://ckp.nrcki.ru/); and computational resources of the Interdisciplinary Computer Center, Russian Academy of Sciences

Oxidative Aromatization of 4,7-dihydro-6-nitroazolo[1,5-a] Pyrimidines: Synthetic Possibilities and Limitations, Mechanism of Destruction, and the Theoretical and Experimental Substantiation

The reaction tolerance of the multicomponent process between 3-aminoazoles, 1-morpholino2-nitroalkenes, and aldehydes was studied. The main patterns of this reaction have been established. Conditions for the oxidation of 4,7-dihydro-6-nitroazolo[1,5-a]pyrimidines were selected. Previous claims that the 4,7-dihydro-6-nitroazolo[1,5-a]pyrimidines could not be aromatised have now been refuted. Compounds with an electron-donor substituent at position seven undergo decomposition during oxidation. The phenomenon was explained based on experimental data, electro-chemical experiment, and quantum-chemical calculation. The mechanism of oxidative degradation has been proposed. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.Funding: The synthetic part was supported by the Ministry of Science and Higher Education of the Russian Federation, State Contract no FEUZ-2020-0058 (H687.42B.223/20). The electrochemical research and the quantum chemical calculations was funded by Russian Foundation for Basic Research (RFBR), project number 20-03-00814

PREDICTION OF THERMODYNAMIC PROPERTIES OF HIGH-ENTROPY CARBIDES USING INTERATOMIC POTENTIAL BASED ON NEURAL NETWORKS

We develop deep machine learning potential for (TiZrHfNbTa)C high-entropy carbide and use it to simulate melting/crystallization processes as well as the melts structure in the system under consideration

PREDICTING THE PROPERTIES OF HIGH-ENTROPY CARBIDES WITH THE INTERATOMIC POTENTIAL BASED ON NEURAL NETWORKS

Structural and mechanical properties of six-component high-entropy carbide (TiZrHfNbTa)C were studied with the interatomic potential based on neural networks

PHASE FORMATION IN A FIVE-COMPONENT VCRCOFENI ALLOY

In present work, the synthesis, ab initio computer modeling and analysis of the phase formation of the equiatomic high-entropy alloy VCrCoFeNi for hydrogen storage is carried out.Часть исследований выполнена на ЦКП «Урал-М» ИМЕТ УрО РАН. Работа под-держана государственным заданием ИМЕТ УрО РАН

SELFORGANIZATION OF NANOPARTILCES IN THE SYSTEM OFSILVER SULFIDE-MERCAPTOPROPYLSILANE

In present work, a selforganization of 50 nm Ag2S nanoparticles stabilized with mercaptopropylsilane is discovered. The structure and chemical composition of microtubes grown upon the selforganization is determined by optical and electron microscopy, and by energy dispersive X-ray analysis

PREDICTION OF PHASE FORMATION OF HIGH-ENTROPY ALLOYS OF GROUPS IV AND V

A computer simulation of a high-entropy Al Ti Zr V Nb alloy was performed using the ab-initio molecular dynamics method for phase formation.Работа выполнена в соответствии с государственным заданием ИМЕТ УрО РАН, вычисления производились на кластере «Уран» ИММ УрО РАН

ANALYSIS OF SHORT-RANGE ORDER OF LiGe2(PO4)3 USING PAIR DISTRIBUTION FUNCTIONS

In this work, the short-range order of LiGe2(PO4)3 was studied experimentally and theoretically. For LiGe2(PO4)3 system, pair distribution functions and volume coefficient of Li-ion diffusion were calculated. Then it was compared with experimental data.Расчеты были выполнены с использованием суперкомпьютера «Уран» ИММ УрО РАН