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Труды сотрудников ИФ СО РАН

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Вид документа : Статья из сборника (выпуск продолж. издания)
Шифр издания :
Автор(ы) : Chepkasov I. V., Popov Z. I.
Заглавие : Analysis of thermal effects on copper nanoparticles synthesized from the gas phase
Коллективы : International scientific conference on radiation-thermal effects and processes in inorganic materials , International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials (Nov 03-08, 2014; Tomsk, Russia)
Место публикации : IOP Conf. Ser.: Mater. Sci. Eng. - 2015. - Vol. 81. - Ст.012033. - , DOI 10.1088/1757-899X/81/1/012033
Примечания : Cited References:14
Предметные рубрики: DEVICES
FILMS
Аннотация: Molecular dynamics method using the tight-binding potential to carry out simulation of ultrafast heating of the synthesized particles from the gas phase to a temperature T= 600K and T= 900K, at which the particles were kept about 10 ns. As a result of the simulation revealed that the method of ultrafast heating the particles to high temperatures virtually eliminates the possibility of a clusters of defective education, but as a result of the heat treatment, the some of investigated particles can disconnect (burst) into smaller clusters.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chepkasov I. V., Visotin M. A., Kovaleva E. A., Manakhov A. M., Baidyshev V. S., Popov Z. I.
Заглавие : Stability and electronic properties of PtPd nanoparticles via MD and DFT calculations
Коллективы : Russian Foundation for Basic Research (RFBR) [17-42-190308-r]; Foundation for Assistance to Small Innovative Enterprises (FASIE) [0033625, 0033639]; Ministry of Education and Science of the Russian Federation (the government contract to Siberian Federal University) [16.1455.2017/PCh]
Место публикации : J. Phys. Chem. C. - 2018. - Vol. 122, Is. 31. - P.18070-18076. - ISSN 1932-7447, DOI 10.1021/acs.jpcc.8b04177
Примечания : Cited References: 62. - The authors are grateful to Vladislav A. Kalyuzhny for the assistance with the computational resources. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and resources of the Center for the Information and Computing of Novosibirsk State University. The work was supported by the Russian Foundation for Basic Research (RFBR no. 17-42-190308-r) and Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0033625). E.A.K. would also like to thank the Ministry of Education and Science of the Russian Federation (the government contract to Siberian Federal University, grant no. 16.1455.2017/PCh) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0033639).
Предметные рубрики: OXYGEN REDUCTION REACTION
CORE-SHELL NANOPARTICLES
GAS-PHASE
Аннотация: The structural as well as electronic properties of PtPd nanoparticles (NPs) were investigated by using molecular dynamics simulations and density functional theory calculations. A wide range of NPs of different sizes (from 1.5 to 4 nm), structures (core–shell, alloy, Janus), and compositions were taken into consideration. It was shown that PtPd NPs of less than ∼2.0 nm are prone to structural transformations to icosahedral (Ih) shape, regardless of their initial structure and composition. On the other hand, for NPs of size ∼2.5 nm, the increase of temperature up to 700–900 K leads to structural changes only for compositions close to 40% Pt, which corresponds to energetic minimum for Pt@Pd NPs. The Ih form of Pd@Pt NPs with monolayer thickness of Pt on the surface appears to have the most negatively charged surface which makes this kind of NPs the best candidate for catalysis application.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chepkasov I. V., Baidyshev V. S., Sukhanova E. V., Visotin M. A., Sule P., Popov Z. I.
Заглавие : Iron silicides formation on Si (100) and (111) surfaces through theoretical modeling of sputtering and annealing
Место публикации : Appl. Surf. Sci. - 2020. - Vol. 527. - Ст.146736. - ISSN 01694332 (ISSN), DOI 10.1016/j.apsusc.2020.146736
Примечания : Cited References: 67. - We thank Dr. Ivan Tarasov for fruitful discussions. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and resources of the Center for the Information and Computing of Novosibirsk State University. The molecular dynamics study of sputtering and annealing iron silicides was supported by the Russian Science Foundation, project no. 16-13-00060-П. All quantum-chemical calculations were supported by Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISiS” (No. K2-2020-009)
Аннотация: The iron silicides formation during epitaxial film grown process on the (100) and (111) silicon surfaces were investigated using molecular dynamics (MD). The iron and silicon atom deposition rate and silicon substrate temperature influence on the formed iron silicide structure and stoichiometric composition were studied in detail. During the growth of iron silicide crystal structure significant diffusion of the substrate atoms into the forming BCC core occurs, this intensifies with the substrate temperature increase, and the ratio of substrate atoms inside the Fe3Si phase reaches nearly 12%. The BCC structure formation is less active on the (100) surface, and at the temperatures as low as 26 °C and 300 °C the iron silicide crystal phase does not form at all. However, with the temperature increase or the deposition rate decrease, the crystal structure formation processes occur more actively in both cases of (100) and (111) surfaces. Thus, the effect of the deposition rate decrease is identical to the temperature growth. It was shown that the formation of the structured B2 phase of iron silicide in buffer layer between the film and the substrate leads to the inhibition of the mutual diffusion of iron and silicon atoms.
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