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Ab initio calculation of the parameters and band structure of the multiband p-d model for La2CuO4 / Z. V. Pchelkina [et al.] // The Physics of Metals and Metallography. - 2006. - Т. 101, №1 suppl. - P., DOI 10.1134/S0031918X06130059. - Библиогр.: 9. - Joint Integration Pro gram of the Siberian and Ural Divisions of the Russian Academy of Sciences (no. 22); the RFBR–GFEN (grant no. 03-02-39024); the Russian Foundation for Basic Research (grant nos. 04-02-16096 and 03-02-16124); the Siberian Division of the Russian Academy of Sciences, Strongly Correlated Electron Systems Pro gram; and INTAS (grant no. 01-0654). . - ISSN 0031-918X. - ISSN 1531-8672
Аннотация: In this paper, we proposed ab initio calculation of hopping parameters for La2CuO4. The Wannier function projection procedure of obtaining a small Hamiltonian in real space for different sets of bands of inter est was used. The importance of taking into account Cu and apical Oa pz orbitals is shown. The param eters obtained are used to calculate the band structure of undoped La2CuO4 in the framework of the multiband p–d model in the regime of strong electron correlations.

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Держатели документа:
Center for Electronic Correlations and Magnetism,University of Augsburg
Institute of Metal Physics,Ural Division,Russian Academy of Sciences
Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences

Доп.точки доступа:
Pchelkina, Z. V.; Kondakov, D. E.; Anisimov, V. I.; Leonov, I. V.; Gavrichkov, V. A. ; Гавричков Владимир Александрович; Ovchinnikov, S. G. ; Овчинников Сергей Геннадьевич
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    Kuzubov, A. A.
    Ab initio investigation of a new boron nitride allotrope / A. A. Kuzubov, L. V. Tikhonova, A. S. Fedorov // Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P. 1282-1285, DOI 10.1002/pssb.201350389. - Cited References: 31. - We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations. . - ISSN 0370-1972. - ISSN 1521-3951
Рубрики:
AUGMENTED-WAVE METHOD
   MOLECULAR-DYNAMICS
   TRANSITION
   METALS
Кл.слова (ненормированные):
boron nitride -- computational materials science -- density functional theory -- elastic properties -- superhard materials
Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a band gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Tikhonova, L. V.; Fedorov, A. S.; Федоров, Александр Семенович; Кузубов, Александр Александрович; Russian Foundation for Basic Research [12-02-00640]
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About iron globules formed at cooling of iron-contained plasma / N. V. Bulina [et al.] // Phys. Metals Metallogr. - 2006. - Vol. 102. - S94-S95, DOI 10.1134/S0031918X06140249. - Cited Reference Count: 4 . - ISSN 0031-918X
Аннотация: This paper is devoted to the investigation of iron globules that are formed during cooling of the iron-carbon-helium plasma and as a result of destruction of a natural ball lightning. Scanning electron microscopy, X-ray fluorescence, X-ray diffraction, and ferromagnetic resonance investigations were carried out. The magnetization values of the samplers were determined.

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Доп.точки доступа:
Bulina, N. V.; Булина, Наталья Васильевна; Bondarenko, G. V.; Бондаренко, Геннадий Васильевич; Marachevsky, A.V.; Chekanova, L. A.; Чеканова, Лидия Александровна; Prokof'ev, D. E.; Churilov, G. N.; Чурилов, Григорий Николаевич; Gromyko, A. I.
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Accelerated mechanical alloying of mutually insoluble metals: Co-Cu system / R. S. Iskhakov [et al.] // Tech. Phys. Lett. - 2004. - Vol. 30, Is. 1. - P. 60-63, DOI 10.1134/1.1646717. - Cited References: 11 . - ISSN 1063-7850

РУБ Physics, Applied
Рубрики:
SOLID-SOLUTIONS
P ALLOYS
POWDERS
Аннотация: We propose a new method for accelerating the process of mechanical alloying in the Co-Cu system possessing positive enthalpy of mixing and exhibiting no mutual solubility of components under equilibrium conditions. For this purpose, highly disperse powders of composite particles representing a Co-P amorphous alloy core covered with a nanocrystalline copper shell were prepared by chemical deposition. These composite powders were mechanically alloyed by processing in a ball mill. Investigation of the atomic structure and magnetic properties of the composite powders upon milling showed that the formation of supersaturated Co-Cu solid solutions under such conditions requires a much shorter milling time as compared to that for the conventional mechanical alloying processes. (C) 2004 MAIK "Nauka / Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk, Russia
Irkutsk State Univ Railway Commun, Krasnoyarsk Branch, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Div, Inst Chem & Chem Technol, Krasnoyarsk, Russia
ИФ СО РАН
ИХХТ СО РАН

Доп.точки доступа:
Iskhakov, R. S.; Исхаков, Рауф Садыкович; Kuzovnikova, L. A.; Кузовникова, Людмила Александровна; Komogortsev, S. V.; Комогорцев, Сергей Викторович; Denisova, E. A.; Денисова, Елена Александровна; Balaev, A. D.; Балаев, Александр Дмитриевич; Mal'tsev, V. K.; Maltsev, V. K.; Bondarenko, G. N.; Бондаренко, Галина Николаевна
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An effective method of magnetic hyperthermia based on the ferromagnetic resonance phenomenon / S. V. Stolyar, O. A. Li, E. D. Nikolaeva [et al.] // Phys. Met. Metallogr. - 2023. - Vol. 124, Is. 2. - P. 174-180, DOI 10.1134/S0031918X22601834. - Cited References: 15. - This study was supported by grant no. 22-14-20020 from the Russian Science Foundation and the Krasnoyarsk Regional Fund for Support of Scientific and Technological Activities. The authors are grateful to the Krasnoyarsk Regional Center for Collective Use at Federal Research Center Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, for providing their research facilities . - ISSN 0031-918X. - ISSN 1555-6190
Кл.слова (ненормированные):
ferromagnetic resonance -- cobalt ferrite -- nickel ferrite -- magnetic hyperthermia
Аннотация: Nickel and cobalt ferrite nanoparticles have been synthesized using the chemical precipitation method; the nanoparticle sizes were found to be 63 ± 22 and 26 ± 4 nm, respectively. The static hysteresis loops and Mossbauer spectra have been measured. It is shown that cobalt ferrite powders are magnetically harder than nickel ferrite powders. Ferromagnetic resonance (FMR) curves have been studied. It is found that the FMR absorption for cobalt ferrite is observed at room temperature and above. The time dependences of the nanoparticle warm-up under FMR conditions have been measured. The maximum temperature changes for nickel ferrite and cobalt ferrite particles are 8 and 11 K, respectively. Using the example of cobalt ferrite powder, the possibility of effectively heating of particles in the FMR mode in their own field without using a DC magnetic field source is shown. The observed effect can be used in magnetic hyperthermia.

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Публикация на русском языке Эффективный способ магнитной гипертермии, основанный на явлении ферромагнитного резонанса [Текст] / С. В. Столяр, О. А. Ли, Е. Д. Николаева [и др.] // Физ. металлов и металловед. - 2023. - Т. 124 № 2. - С. 182-189

Держатели документа:
Federal Research Center, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia
Siberian Federal University, 660041, Krasnoyarsk, Russia
Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Stolyar, S. V.; Li, O. A.; Nikolaeva, E. D.; Vorotynov, A. M.; Воротынов, Александр Михайлович; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Knyazev, Yu. V.; Князев, Юрий Владимирович; Bayukov, O. A.; Баюков, Олег Артемьевич; Iskhakov, R. S.; Исхаков, Рауф Садыкович; P’yankov, V. F.; Volochaev, M. N.; Волочаев, Михаил Николаевич
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An update on inert anodes for aluminium electrolysis / A. S. Yasinskiy, S. K. Padamata, P. V. Polyakov, A. V. Shabanov // Non-Ferrous Met. - 2020. - Vol. 48, Is. 1. - P. 15-23, DOI 10.17580/nfm.2020.01.03. - Cited References: 62. - The work is performed as a part of the state assignment for the science of Siberian Federal University, project number FSRZ-2020-0013. Use of equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS” is acknowledged . - ISSN 2072-0807
Кл.слова (ненормированные):
Inert anodes -- aluminium electrolysis -- CO2 emission -- metallic anode -- cermet anode -- ceramic anode -- oxygenevolving electrode -- fluoride melt -- corrosion -- oxidation -- low-temperature electrolyte -- Hall-Heroult cell
Аннотация: This update includes the literature related to the inert anodes which were published in the past decade. The metallic anodes are widely regarded as promising candidates to replace the carbon anodes due to its attractive properties like good electrical conductivity, easy to manufacture and high resistance to high thermal shocks. The metals have been tested in pure state and alloy (binary, ternary) form. The oxide scale formed on the anode surface acts as a barrier between the electrolyte and the anode, which protects the anode from being dissolved. The layer of molten fluorides is formed between the scale and the metal anode after a certain time of polarization, and the oxide scale acts as a bipolar electrode. Metal like Cu is reduced at the internal side of the scale. This paper elaborates the effects of various parameters on the performance of the anode. Cu-based alloys (Cu – Ni – Fe and Cu – Al) have shown promising results and could perform well in low-temperature electrolytes. It has been well established that the Cu content in Cu – Ni – Fe and Cu – Al alloys plays a major role in the metal dissolution as the CuO/Cu2O scales formed on the outer layer act as a sacrificial one. The corrosion rate of an anode can be reduced by decreasing the operating temperature, which is possible by using the KF – AlF3 melts. The use of suspensions can increase the purity of the produced metal by stop-ping the anode products to come in contact with cathode metal. Many industries including RUSAL and ELYSIS are still conducting a considerable amount of research to develop an inert anode and are expecting to have a carbon-free cell in the nearest future.

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Держатели документа:
Laboratory of Physics and Chemistry of Metallurgical Processes and Materials, Siberian Federal University, Krasnoyarsk, Russian Federation
Laboratory of Molecular Spectroscopy, Krasnoyarsk Science Center SB RAS, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Yasinskiy, A. S.; Padamata, S. K.; Polyakov, P. V.; Shabanov, A. V.; Шабанов, Александр Васильевич
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Fedorov, A. S.
Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles / A. S. Fedorov, M. V. Serzhantova, A. A. Kuzubov // J. Exp. Theor. Phys. - 2008. - Vol. 107, Is. 1. - P. 126-132, DOI 10.1134/S1063776108070121. - Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
TRANSITION
METALS
Кл.слова (ненормированные):
Adsorption -- Gas adsorption -- Hydrogen -- Light metals -- Magnesium -- Nonmetals -- Hydrogen adsorption -- Magnesium hydrides -- Magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x < 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.

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Держатели документа:
[Fedorov, A. S.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Akademgorodok, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
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Analysis of phase composition of Co-P alloy powders using magnetometric data / L. A. Chekanova [et al.] // Phys. Metals & Metallogr. - 2013. - Vol. 114. Is. 2. - P. 122-128DOI 10.1134/S0031918X1302004X
Аннотация: A new method for the quantitative estimate of the phase composition of a multiphase ferromagnetic alloy is suggested that is based on measuring the temperature and field dependences of the magnetization. The phase composition of ultrafine Co-P powders is characterized. Phase diagrams of nonequilibrium Co-P solid solutions are constructed on particle size, i.e., the phosphorus concentration coordinates.

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Публикация на русском языке Анализ фазового состава порошков сплава СО–P на основе магнитометрических измерений. - [S. l. : s. n.]

Держатели документа:
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Chekanova, L. A.; Чеканова, Лидия Александровна; Denisova, E. A.; Денисова, Елена Александровна; Goncharova, O. A.; Komogortsev, S. V.; Комогорцев, Сергей Викторович; Iskhakov, R. S.; Исхаков, Рауф Садыкович
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Ovchinnikov, S. G.
Application of synchrotron radiation to the study of magnetic materials / S. G. Ovchinnikov // Uspekhi Fiz. Nauk. - 1999. - Vol. 169, Is. 8. - P. 869-887. - Cited References: 93 . - ISSN 0042-1294

РУБ Physics, Multidisciplinary
Рубрики:
X-RAY-SCATTERING
   RESONANCE EXCHANGE SCATTERING
   RARE-EARTH-METALS
   CIRCULAR-DICHROISM
   VALENCE STATES
   CO/PD(111) MULTILAYERS
   ABSORPTION-SPECTRA
   PHASE-TRANSITIONS
   SPIN POLARIZATION
   EDGE STRUCTURE
Аннотация: The recent results of the studies of magnetic materials using synchrotron irradiation are reviewed. The influence of magnetic effects on X-ray scattering is studied for linearly and circularly polarized photons, and effects of magnetic circular dichroism on the spectra of X-ray absorption and photoelectron emission are discussed. It is shown that X-ray magnetooptics techniques provide fine details of crystal and magnetic structures and also make it possible to separate the spin and orbital contributions to the total moment; to obtain element- and position-sensitive information on the magnetic properties of the material; to visualize domains and domain walls; and to probe magnetization reversal dynamics. A comparison of magnetic neutron and X-ray methods is given.

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Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
L.V. Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Овчинников, Сергей Геннадьевич
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10.

Auger electron spectroscopy of thin Cr2GeC films / T. A. Andryushchenko, S. A. Lyaschenko, S. N. Varnakov [et al.] // Phys. Met. Metallogr. - 2023. - Vol. 124, Is. 14. - P. 1776-1782, DOI 10.1134/S0031918X2360135X. - Cited References: 33. - The research was supported by the Russian Science Foundation (grant no. 21-12-00226, http://rscf.ru/project/21-12-00226/) . - ISSN 0031-918X. - ISSN 1555-6190
Кл.слова (ненормированные):
МАХ phases -- chromium germanides -- epitaxial thin films -- Auger electron spectroscopy -- magnetron sputtering co-deposition
Аннотация: Auger electron spectroscopy was used to determine the phase composition of Cr2GeC MAX phase thin films. A distinctive feature of the formation of carbon-containing MAX phases is the shape of carbon Auger peaks, which is characteristic of metal carbides spectra. Features of the Auger spectra in the presence of secondary phases of chromium germanides are found. Their presence can manifest itself in an increase in the energy of the germanium peaks, which is caused by a chemical shift during the formation of the Cr–Ge bond. Moreover, we have detected the accumulation of electronic charge, which can be explained by the features of the surface morphology.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Andryushchenko, T. A.; Андрющенко, Татьяна Александровна; Lyashchenko, S. A.; Лященко, Сергей Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Nemtsev, I. V.; Немцев, Иван Васильевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Shevtsov, D. V.; Шевцов, Дмитрий Валентинович; Maximova, O. A.; Максимова, Ольга Александровна; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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