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Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites / P. V. Avramov [et al.] // J. Appl. Phys. - 2012. - Vol. 112, Is. 11. - Ст. 114303. - P. , DOI 10.1063/1.4767134. - Cited References: 47. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417. . - ISSN 0021-8979

РУБ Physics, Applied + Boron nitride + Electronic structure + Nanocomposites + Plates (structural components) + Spin polarization + Graphene
Рубрики:
HEXAGONAL BORON-NITRIDE
   TRILAYER GRAPHENE
   NI(111) SURFACE
   GRAPHITE
   APPROXIMATION
   SPINTRONICS
   DIFFRACTION
   SIMULATION
   SUBSTRATE
   CARBON
Аннотация: Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Ohtomo, Manabu
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.
Kuzubov, A. A.
Eleseeva, Natalia S.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Sakai, Seiji; Ohtomo, Manabu; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi; Eleseeva, N. S.; Елисеева, Наталья Сергеевна
}
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DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures / A. S. Fedorov [et al.] // Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P. 2549-2552, DOI 10.1002/pssb.201200105. - Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations. . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   INITIO MOLECULAR-DYNAMICS
   AB-INITIO
   DEFECTS
   STATE
   MONOLAYER
   POINTS
Кл.слова (ненормированные):
boron nitride -- carbon silicide -- elastic properties -- graphene -- magnetic properties -- vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Fedorov, D. A.] RAS, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Serjantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Serjantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111) / M. Ohtomo [et al.] // Appl. Phys. Lett. - 2014. - Vol. 104, Is. 5. - Ст. 51604, DOI 10.1063/1.4863324. - Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science. . - ISSN 0003-6951. - ISSN 1077-3118

РУБ Physics, Applied
Рубрики:
METASTABLE DEEXCITATION SPECTROSCOPY
   METAL-SURFACES
   FILMS
   TRANSITION
Аннотация: Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.

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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Ohtomo, M.; Yamauchi, Y.; Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Entani, S.; Matsumoto, Y.; Naramoto, H.; Sakai, S.
}
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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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Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites / A. A. Kuzubov [et al.] // J. Appl. Phys. - 2014. - Vol. 116, Is. 8. - Ст. 084309, DOI 10.1063/1.4894157. - Cited References: 21. - This work was supported by the Russian Scientific Fund, Project No. 14-13-00139. The authors would like to thank Institute of Computational Modelling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; the HPC Research Department and Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and Laboratory of Parallel Information Technologies 21 of Research Computing Center of Moscow State University (the SKIF MSU "Chebyshev" system) for providing the access to their supercomputers. . - ISSN 0021-8979. - ISSN 1089-7550

РУБ Physics, Applied
Рубрики:
TOTAL-ENERGY CALCULATIONS
   HEXAGONAL BORON-NITRIDE
   WAVE BASIS-SET
   AB-INITIO
   PSEUDOPOTENTIALS
   DISPERSION
   NANOTUBE
   NI(111)
Аннотация: The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating. (c) 2014 AIP Publishing LLC.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, H.; Russian Scientific Fund [14-13-00139]
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Atomic structure and physical properties of fused porphyrin nanoclusters / P. V. Avramov [et al.] // J. Porphyr. Phthalocyanines. - 2014. - Vol. 18, Is. 7. - P. 552-568, DOI 10.1142/S1088424614500291. - Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions. . - ISSN 1088-4246. - ISSN 1099-1409

РУБ Chemistry, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   HOLONOMIC QUANTUM COMPUTATION
   INITIO MOLECULAR-DYNAMICS
   VAPOR ABSORPTION SPECTRA
   BORON-NITRIDE NANOTUBES
   ELECTRONIC-STRUCTURE
   REDOX REACTIONS
   EXCITED-STATES
   SPIN-STATES
   GRAPHENE
Кл.слова (ненормированные):
nanoclusters -- fused porphyrins -- electronic structure -- mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.

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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Tomsk State Univ, Tomsk 634050, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Ohtomo, M.; Entani, S.; Matsumoto, Y.; Eleseeva, N. S.; Елисеева, Наталья Сергеевна; Pomogaev, V. A.; Naramoto, H.; JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
}
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Boron mobility in sintered (Pr, Dy)–(Fe, Co)–B materials with a high cobalt content / E. N. Kablov [et al.] // Russ. Metall. (Metally). - 2014. - Vol. 2014, Is. 9. - P. 721–724, DOI 10.1134/S0036029514090080. - Cited References: 15 . - ISSN 0036-0295. - ISSN 1555-6255
Аннотация: Sintered (Pr, Dy)–(Fe1 – yCoy)–B materials with up to y ≈ 0.5 atomic fractions have been studied. Boron is found to be a movable element, and its diffusion between principal magnetic phase A and other boron containing phases determines the properties of the materials. The structure of principal magnetic phase grains is sufficiently complex: their periphery is enriched in boron. The enrichment is shown to cause a decrease in the coercive force of the materials to zero after sintering.

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Публикация на русском языке Подвижность бора в спеченных материалах (Pr,Dy)-(Fe,Co)-B с высоким содержанием кобальта [Текст] / Е. Н. Каблов [и др.] // Металлы : НПП "Элиз", 2014. - № 5. - С. 47-51

Держатели документа:
All-Russia Scientific Research Institute of Aviation Materials, ul. Radio 17, Moscow, 105005, Russian Federation
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Kablov, E. N.; Piskorskii, V. P.; Valeev, R. A.; Ospennikova, O. G.; Rezchikova, I. I.; Volkov, N. V.; Волков, Никита Валентинович; Shaikhutdinov, K. A.; Шайхутдинов, Кирилл Александрович
}
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Real composition and structure of manganese ferrite nanoparticles dispersed in the K-Al-B-O glasses / I. G. Vasil'eva [и др.] // Dokl. Akad. Nauk. - 2005. - Vol. 401, Is. 3. - P. 349-352 . - ISSN 0869-5652
Кл.слова (ненормированные):
Aluminum -- Boron compounds -- Ferrite -- Manganese -- Nanostructured materials -- Particles (particulate matter) -- Structure (composition) -- Borate glasses -- Exchange interaction -- Glass
Аннотация: For the first time the problem of determining real composition and structure of manganese ferrite nanoparticles dispersed borate glasses is solved using differentiating dissolution and high-resolution X-ray electron microscopy techniques. For the first time the nanosize effect of aluminum incorporation in manganese ferrite composition is experimentally shown, thus directly confirming the hypothesis of Al participation in exchange interaction between paramagnetic Fe and Mn ions as diamagnetic diluter.

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Другая переводная версия

Публикация на русском языке Реальный состав и структура наночастиц феррита марганца, диспергированных в матрице боратных стекол [Текст] / И. Г. Васильева [и др.] // Доклады Академии наук. - 2005. - Т. 401 № 3. - С. 349-352

Держатели документа:
Inst. Neorganicheskoj Khimii SO RAN, Novosibirsk, Russian Federation

Доп.точки доступа:
Vasil'eva, I. G.; Dovlitova, L. S.; Zajkovskij, V. I.; Malakhov, V. V.; Edel'man, I. S.; Эдельман, Ирина Самсоновна; Stepanov, A. S.; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
}
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Ganzhenko, I. M.
Magnetite losses decrease at the Abagurskaya concentrating plant / I. M. Ganzhenko, E. K. Yakubaylik // Obogashch. Rud. - 2015. - Is. 1. - P. 22-25. - Cited References: 7 . - ISSN 0202-3776
Кл.слова (ненормированные):
Magnetite -- Magnetic separator -- Neodymium-iron-boron -- Magnetic-field intensity -- Saturation magnetization, residual and in different fields -- Coercive force -- Specific magnetic susceptibility
Аннотация: Presently, owing to the wet magnetic concentration technology and equipment improvement, losses of magnetite iron in tailings were reduced close to 1 % at all iron ore processing facilities. This raises the question of magnetite losses limit value that may be reached on the basis of the available engineering and technical provision. The results of the investigations, performed with a view to estimate achievable level of magnetite losses at the Abagurskaya concentrating plant, are presented. As a result of the composition and magnetic properties investigations, carried out on samples of concentrate and classifiers overflow products, as well as final tailings in all processing operations, it was established, that losses of magnetite iron in tailings could be reduced to 0.5 %. With that, decrease by 0.15 % may be achieved by means of replacement of all barium-ferrite systems with the ones made of neodymium-iron-boron alloy, and by 0.30 %-through application of separators of the type PBR-P-90/250A in magnetite heavy-medium regeneration, as well as application of neodymium-iron-boron alloy magnets.

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Публикация на русском языке Ганженко И. М. Снижение потерь магнетита на Абагурской обогатительной фабрике [Текст] / И. М. Ганженко, Э. К. Якубайлик // Обогащение руд : Руда и металлы, 2015. - № 1. - С. 22-25

Держатели документа:
Evraz's Abagur Branch, Russian Federation
L. V. Kirensky Institute of Physics, Siberian Branch of RAS, Russian Federation

Доп.точки доступа:
Yakubaylik, E. K.; Якубайлик, Эдуард Константинович
}
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10.

Spin states of 2D nanocomposites of Ni and V nanoclusters on hexagonal h-BN, BC3 and graphene / P. Avramov [et al.] // J. Mater. Sci. Technol. - 2015. - Vol. 31, Is. 10. - P. 979-985, DOI 10.1016/j.jmst.2015.08.008. - Cited References:21. - The work of Russian team was supported by Russian Scientific Foundation (Grant No. 14-13-00139). P.V.A. acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. . - ISSN 1005-0302

РУБ Materials Science, Multidisciplinary + Metallurgy & Metallurgical
Рубрики:
BORON-NITRIDE
FILMS
Кл.слова (ненормированные):
Electronic structure -- Metal nanostructure -- Nanocomposites -- Graphene -- h-BN -- BC3 -- Spin states
Аннотация: Atomic and electronic structures of adsorbed nickel and vanadium atoms and nanoclusters (Ni-n and V-n, n = 1-10) on hexagonal h-BN and BC3 lattices were studied using DFT PBE/PBC/PW (Perdew-Burke-Ernzerhof potential of density functional theory/periodic boundary conditions/plane wave basis set) technique. For the sake of comparison the structure and properties of the same nanoclusters deposited on pristine graphene were calculated as well. It was found that for all types of supports an increase of n from 1 to 10 leaded to decrease of coordination types from eta(6) to eta(2) and eta(1). The h-BN- and BC3-based nanocomposites were characterized by high (up to 18 mu for Ni10/BC3) magnetic moments of the nanoclusters and featured by positive binding energies. The graphene-based nanocomposites revealed energetic stability and, in general, lower magnetic moments per unit cell. The direct potential energy barriers for migration of Ni eta(2)/eta(2) and eta(6)/eta(6) types of dimers on graphene were low (10.9-28.9 kJ/mol) with high reverse barriers for eta(6)/eta(6) dimers, which favored dynamically equilibrated Ni clusterization on graphene. Copyright (C) 2015, The editorial office of Journal of Materials Science & Technology. Published by Elsevier Limited. All rights reserved.

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Держатели документа:
Kyungpook Natl Univ, Taegu 702701, South Korea.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Academgorodok, Russia.
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan.

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Entani, S.; Naramoto, H.; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Russian Scientific Foundation [14-13-00139]
}
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