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 Найдено в других БД:Каталог книг и продолжающихся изданий (47)Каталог препринтов УрО РАН (1975 г. - ) (1)Нанотехнологии (11)Труды Института высокотемпературной электрохимии УрО РАН (48)Труды сотрудников Института органического синтеза УрО РАН (51)Труды сотрудников Института теплофизики УрО РАН (36)Расплавы (46)Публикации Черешнева В.А. (1)Публикации Чарушина В.Н. (13)Каталог библиотеки ИЭРиЖ УрО РАН (6)
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1.
Инвентарный номер: нет.
   
   A 62


   
    Antioxidants in carbon-bearing refractories / V. G. Bamburov, O. V. Sivtsova, V. P. Semyannikov, V. A. Kiselev // Refractories and Industrial Ceramics. - 2000. - Vol. 41, № 2. - P33-36 : il. - Bibliogr. : p. 36 (6 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
АНТИОКСИДАНТЫ -- ТУГОПЛАВКИЕ КАРБИДЫ
Аннотация: A study of boron-bcaring additives to periclase-carbon refractories is described. The special features of their oxidation and phase formation in heating ofpericlase-carbon compositions are investigated. It is shown that some of them can be used successfully as an antioxidant component that improves the operational characteristics of periclase-carbon ceramics. It is shown that the imported antioxidant boron-2000 is analogous to amorphous-boron (95 - 85%) preparations, and the latter are recommended for the creation of domestic grades of thermally stable periclase-carbon refractories

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2.
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   A 90


   
    Atomic structure and ionic conductivity of glassy materials based on silver sulfide / N. V. Melnikova, K. V. Kurochka, O. L. Kheifets, Y. Y. Volkova, N. I. Kadyrova // Bulletin of the Russian Academy of Sciences: Physics. - 2015. - Vol. 79, № 6. - С. 719-722
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ИОННЫЕ ПРОВОДНИКИ -- НАНОТРУБКИ -- ПРОВОДИМОСТЬ
Аннотация: The effect of the composition of glassy ionic conductors AgGe1 + x As1–x S3 and the composites based on these materials containing single-walled carbon nanotubes (CNT) AgGe1+x As1–x (S + CNT)3, on the atomic structure and ionic conductivity is analyzed.

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3.
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   B 17


    Bakhteeva, Yu. A.
    Gas-Sensing Properties of Nanostructured MxV2O5 (M = Na, K, Rb, Cs) Oxides / Yu. A. Bakhteeva, N. V. Podval'naya, V. L. Volkov // Inorganic Materials. - 2010. - Vol. 46, № 10. - P. 1112-1114 : il. - Bibliogr. : p. 1114 (7 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОСТРУКТУРИРОВАНННЫЕ ОКСИДЫ -- ОКСИД ВАНАДИЯ -- ЩЕЛОЧНЫЕ МЕТАЛЛЫ -- ГАЗОСЕНСОРНЫЕ СВОЙСТВА
Аннотация: The gas-sensing properties of nanostructured vanadium oxide doped with alkali-metal cations (MxV2O5 with M = Na, K, Rb, and Cs) have been studied by measuring the resistance of films as a function of analyte content using an impedance meter. The results show that the doped vanadium oxide is sensitive to hydrogen, carbon monoxide, and ammonia in the concentration ranges 0.1–80, 0.1–5, and 0.1–5 vol %, respectively. The strongest gas response is offered by Rb0.47V2O5, which is due to the smallest interlayer spacing in the structure of this nanomaterial and to its larger specific surface area

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4.
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   B 22


    Bannikov, V. V.
    Novel magnetic half-metallic materials based on ionic insulators doped with nonmagnetic impurities: MgO + B, C, N Systems [Текст] / V. V. Bannikov, I. R. Shein, A. L. Ivanovskii // Technical Physics Letters. - 2007. - Vol. 33, № 7. - С. 541-544. - Библиогр. : с. 544 (15 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: It is established that magnesium oxide (a nonmagnetic ionic insulator) exhibits a transition to the state of a magnetic half-metal upon the introduction of nonmagnetic impurities (boron, carbon, or nitrogen) into the crystal lattice. The possibility of obtaining novel magnetic materials for spintronics by doping ionic insulators with nonmagnetic impurities is discussed.

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5.
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   C 65


   
    Cobalt-containing Catalytic Systems Alloyed with Rare and Rare-Earth Metals as Catalysts for Synthesis of Hydrocarbons from CO and H2 / A. S. Seleznev, L. A. Petrov, O. N. Chupakhin, V. I. Kononenko, I. A. Chupova, A. V. Ryabina // Russian Journal of Applied Chemistry. - 2009. - Vol. 82, № 5. - P820-825 : il. - Bibliogr. : p. 825 (28 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАТАЛИЗАТОРЫ -- КОБАЛЬТ -- РЕДКИЕ МЕТАЛЛЫ -- РЕДКОЗЕМЕЛЬНЫE МЕТАЛЛЫ -- УГЛЕВОДОРОДЫ
Аннотация: To improve cobalt-containing catalytic systems for synthesis of hydrocarbons from carbon monoxide and hydrogen (Fischer–Tropsch synthesis), supports based on ultradispersed alloys of aluminum with rare and rare-earth metals (G, Ce, Sm) were obtained and studied. The catalytic activity parameters of the new catalysts were determined.

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6.
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   D 58


   
    Dimensionally, Morphologically, and Thermally Induced Phase Transformations in Boron–Nitrogen Nanowires / V. V. Ivanovskaya, A. Zobelli, G. Seifert, A. L. Ivanovskii // JETP Letters. - 2007. - Vol. 85, № 12. - P626-631 : il. - Bibliogr. : p. 630-631 (36 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОМАТЕРИАЛЫ -- НИТРИД БОРА
Аннотация: Structural, thermal, electronic, and energetic properties of cubic boron nitride (BN) nanowires are studied using the density-functional tight-binding method. The effect of the total or partial rearrangement of the cubic structure of nanowires into the hexagonal one depending on the size, morphology, and thermal treatment of the starting wire has been revealed. As distinct from the known homogeneous carbon diamond-like nanowires, stable BN nanowires are two-phase systems whose “shell” has a hexagonal structure and “core” has a cubic structure. The changes in the electronic properties of BN nanowires induced by their structural transformations are discussed. It is shown that boron–nitrogen nanowires can exhibit both semiconducting and metallic properties

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7.
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   E 43


   
    Electronic Properties and Chemical Bonds of 3d Atoms in Carbon Nanotubes and Metallocarbohedrenes / A. A. Sofronov, V. V. Ivanovskaya, Yu. N. Makurin, A. L. Ivanovskii // Russian Journal of Coordination Chemistry. - 2002. - Vol. 28, № 9. - P618-629 : il. - Bibliogr. : p. 628-629 (29 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ КАРБОНОВЫЕ -- ФУЛЛЕРЕНЫ -- КАРБИД ТИТАНА
Аннотация: The electronic states of 3d atoms (M = Ti, Cr, Fe, and Cu) intercalated into the bulk of carbon nanotubes (NT) or replacing the titanium atom in carbohedrene Ti8C12 are studied by the ab initio self-consistent discrete variation method. The electronic state, charge distributions, and parameters of interatomic interactions are analyzed in nanotubular composites M@NT depending on the NT structure ((9.0) or (4.4)) and position of the M atom (at the end or in the center of the NT) and depending on the cluster symmetry (Th or Td) and positions of M atoms in the metal–carbon cage for “substituted” metcars Ti7MC12. Possible changes in some physicochemical properties of the nanotubes and metallocarbohedrenes with the indicated 3d atoms are discussed

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8.
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   E 43


   
    Electronic structure and magnetism in BeO nanotubes induced by boron,carbon and nitrogen doping, and beryllium and oxygen vacancies insidetube walls / M. A. Gorbunova, I. R. Shein, Yu. N. Makurin, V. V. Ivanovskaya, V. S. Kijko, A. L. Ivanovskii // Physica E. - 2008. - Vol. 41. - P. 164-168 : il. - Bibliogr. : p. 168 (22 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МОНООКСИД БЕРИЛЛИЯ -- МАГНЕТИЗМ -- НАНОТРУБКИ -- НЕСТЕХИОМЕТРИЯ
Аннотация: We have performed ab initio calculations to systematically investigate electronic properties and magnetism of insulating non-magnetic beryllium monoxide nanotubes (BeO NTs) induced by nonmagnetic sp impurities: boron, carbon and nitrogen, as well as by nanotube wall defects: Be or??O vacancies.We found that in the presence of these sp impurities, which replace oxygen atoms, the nonmagnetic BeO NTs transform into magnetic semiconductors, which acquire magnetization caused by spin splitting of (B, C, N) 2p states located in the forbidden gap of a BeO tube. The magnetic moments of the impurities vary from 0.65 to 1.60mB. It was also found that a beryllium vacancy leads to vacancyinduced magnetic moments (at about 0.6mB) arising on the nearest oxygen atoms and berylliumdeficient BeO nanotubes adopt half-metallic-like properties. On the contrary, when (B, C, N) dopants??substitute for Be atoms or in the presence of an oxygen vacancy, the non-magnetic state of the BeO??tubes is retained. The results obtained have been compared with theoretically predicted magnetization effects for doped and non-stoichiometric crystalline BeO

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9.
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   E 43


   
    Electronic Structure and the Optical and Photocatalytic Properties of Anatase Doped with Vanadium and Carbon / V. M. Zainullina, V. P. Zhukov, V. N. Krasil'nikov, M. Yu. Yanchenko, L. Yu. Buldakova, E. V. Polyakov // Physics of the Solid State. - 2010. - vol. 52, № 2. - P271-280 : il. - Bibliogr. : p. 279-280 (45 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
АНАТАЗ -- ВАНАДИЙ -- КАРБОН -- ФОТОКАТАЛИТИЧЕСКИЕ СВОЙСТВА -- ЭЛЕКТРОННАЯ СТРУКТУРА
Аннотация: The electronic structures of undoped anatase and anatase doped with carbon and vanadium have been calculated using the ab initio tight binding linear muffin tin orbital (TB-LMTO) method in the LSDA + U approximation. It has been shown that the doping of TiO2 leads to the formation of narrow bands of the C and V impurity states in the band gap. The calculations of the imaginary part of the dielectric function have made it possible to estimate the intensity of the optical absorption. It has been established that the doping with vanadium and carbon leads to optical absorption in the visible range and to an increase in the absorption in the ultraviolet range up to 4 eV. This should result in an increase in the photocatalytic activity on the surface of the doped anatase. The experimental determination of the photocatalytic activity of whiskers of the anatase doped with carbon and vanadium in the reaction of hydroquinone oxidation has confirmed the increase in the activity of the doped materials under exposure to ultraviolet, visible, and blue light. The phenomenon of dark catalysis in the anatase doped with carbon and vanadium has been interpreted within the concept of low-energy electronic excitations between the impurity levels of carbon

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10.
Инвентарный номер: нет.
   
   E 58


    Enyashin, A. N.
    Atomic and Electronic Structures and Stability of Icosahedral Nanodiamonds and Onions / A. N. Enyashin, A. L. Ivanovskii // Physics of the Solid State. - 2007. - Vol. 49, № 2. - P392-397 : il. - Bibliogr. : p. 397 (25 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБОНОВЫЕ НАНОЧАСТИЦЫ -- ФУЛЛЕРЕНЫ
Аннотация: The relative stability of alternative carbon nanoparticles with icosahedral symmetry, such as diamond-like nanocrystallites and multiwalled fullerenes (onions), is investigated using the parametric model and the density functional tight-binding (DFTB) method. It is demonstrated that an increase in the size of particles and their hydrogenation favor the stabilization of diamond-like nanocrystallites. The formation of “intermediate” nanostructures consisting of diamond-like nanocrystallites inside the fullerene cage is revealed. The electronic spectra of icosahedral carbon nanoparticles are calculated

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11.
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   E 58


    Enyashin, A. N.
    Atomic Structure and Electronic Properties of Nanopeapods: Isomers of Endohedral Dititanofullerenes Ti2@C80 in Carbon Nanotubes / A. N. Enyashin, A. L. Ivanovskii // Russian Journal of Inorganic Chemistry. - 2006. - Vol. 51, № 9. - P1483-1492 : il. - Bibliogr. : p. 1491-1492 (44 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОПИПОДЫ -- ДИТИТАНОФУЛЛЕРЕНЫ -- КАРБОНОВЫЕ НАНОТРУБКИ
Аннотация: The atomic structure, charge and electronic parameters, and energies of formation of new “hybrid” nanostructures–nanopeapods Ti2@C80@C-NTs, regular linear ensembles of seven isomers of endohedral dititanofullerenes Ti2@C80 encapsulated into a carbon zigzag (19.0) nanotube—have been calculated by the selfconsistent density functional tight-binding method (DFTB). The results are discussed in comparison to the “free” isomers of C80fullerenes andTi2 @C80 endofullerenes, as well as to all-carbon nanopeapods, i.e., C80 isomers inside a carbon nanotube (C80@C-NT). It is demonstrated that the type of Ti2@C80 isomer determines the energy effect of its encapsulation into the tube (exo- or endothermic), the orientational arrangement of endofullerenes in the tube, the charge states of the Ti2@C80 and tube atoms, and the electronic properties of nanopeapods (semiconducting or metallic)

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12.
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   E 58


    Enyashin, A. N.
    Calculation of the Electronic and Thermal Properties of C/BN Nanotubular Heterostructures / A. N. Enyashin, G. Seifert, A. L. Ivanovskii // Inorganic Materials. - 2005. - Vol. 41, № 6. - P. 595-603 : il. - Bibliogr. : p. 602-603 (42 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТУБУЛЯРНЫЕ ГЕТЕРОСТРУКТУРЫ -- НИТРИД БОРА -- МОДЕЛИРОВАНИЕ
Аннотация: Modeling results are presented on the electronic, structural, and thermal properties of a (5,5)C@(17,0)BN-NT tubular heterostructure (a metal-like carbon nanotube inside a dielectric boron nitride nanotube) regarded as a prototype of nanocables. It is shown that the electronic properties of the nanocable remain unchanged up to about 3500 K. The properties of the nanocable are analyzed in comparison with those of a [C60]∞@(17,0)BN-NT peapod, a potential precursor to C/BN nanocables

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13.
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   E 58


    Enyashin, A. N.
    Deformation Mechanisms for Carbon and Boron Nitride Nanotubes / A. N. Enyashin, A. L. Ivanovskii // Inorganic Materials. - 2006. - Vol. 42, № 12. - P. 1336-1341 : il. - Bibliogr. : p. 1341 (20 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДЕФОРМАЦИИ -- КАРБОН -- НИТРИД БОРА -- НАНОТРУБКИ
Аннотация: Molecular dynamics simulation in the density functional tight-binding approximation is used to assess the energetics and atomic mechanisms of the bending and twisting of carbon and boron nitride nanotubes

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14.
Инвентарный номер: нет.
   
   E 58


    Enyashin, A. N.
    DNA-wrapped carbon nanotubes / A. N. Enyashin, S. Gemming, G. Seifert // Nanotechnology. - 2007. - V. 18, № 24. - P. 245702(10 pp.) : il. - Bibliogr. : p. 245702-10(47 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ УГЛЕРОДНЫЕ -- ДЕЗОКСИРИБОНУКЛЕИНОВАЯ КИСЛОТА
Аннотация: The stability and electronic properties of complexes of single-walled carbon nanotubes wrapped by homopolymeric single-stranded DNA molecules (CNT@DNA) are considered using a quantum mechanical density-functional tight-binding method (DFTB). A phenomenological model of the CNT@DNA formation energy depending on the nanotube radii is developed,which shows that the decoration of a CNT by a few DNA chains leads to a high water solubility of CNT@DNA. Pyrimidine-based DNAs are found to be more effective to wrap the CNTs than other DNAs. The densities of states of the CNT@DNA complexes are close to the superposition of those of the ‘free’ components with some additional states below the Fermi level. The band gap in a hybrid CNT@DNA system is determined by the competition between the Fermi levels of the ‘free’ DNA and CNT. In a few specific cases a considerable charge transfer from the DNA to the CNT was observed, combined with an additional gain in the CNT@DNA formation energy

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15.
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   E 58


    Enyashin, A. N.
    Electronic Structure of Nanotubes of Layered Modifications of Carbon Nitride C3N4 / A. N. Enyashin, A. L. Ivanovskii // Doklady Physical Chemistry. - 2004. - vol. 398, № 1. - P. 211-215 : il. - Bibliogr. : p.
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- НАНОТРУБКИ -- НИТРИД УГЛЕРОДА

\\\\Expert2\\nbo\\Doklady Physical Chemistry\\2004, V.398, N 1-3, p.211-215.pdf
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16.
Инвентарный номер: нет.
   
   T 45


    Enyashin, A. N.
    Electronic, Structural, and Thermal Properties of a Nanocable Consisting of Carbon and BN Nanotubes [Text] / A. N. Enyashin, G. Seifert, A. L. Ivanovskii // JETP Letters. - 2004. - Vol. 80, № 9. - P608-611 : il. - Библиогр. : с. 611 (15 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ -- КАРБОН -- НИТРИД БОРА -- СВОЙСТВА ЭЛЕКТРОННЫЕ
Аннотация: The band structure and thermal behavior of a coaxial C/BN nanocable (5,5)C@(17,0)BN consisting of a carbon nanotube and a boron nitride nanotube have been studied using a tight-binding approximation based on density functional theory. The system is stable up to T ~ 3500–3700 K. As the temperature increases, deformations of the BN tube begin earlier than those of the carbon tube. The near-Fermi states of the nanocable are formed by the overlapping p–p* bands of the carbon tube, and the outer BN nanotube (the nanocable sheath) is an insulator with a bandgap of ~4 eV. The electronic properties of the nanocable (the metallic-type conductivity of the C tube and the insulating character of the BN tube) are retained over the entire temperature interval

\\\\Expert2\\nbo\\JETP Letters\\2004, V.80, N 9, P.608-611.pdf
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17.
Инвентарный номер: нет.
   
   E 58


    Enyashin, A. N.
    Mechanical and electronic properties of a C/BN nanocable under tensile deformation [] / A. N. Enyashin, A. L. Ivanovskii // Nanotechnology. - 2005. - V. 16, N 8. - С. 1304-1310. - Bibliogr.: p. 1309-1310 (48 ref.) . - ISSN 0957-4484
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННЫЕ СВОЙСТВА -- МЕХАНИЧЕСКИЕ СВОЙСТВА -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СВОЙСТВА МЕХАНИЧЕСКИЕ -- ДЕФОРМАЦИЯ -- НАПРЯЖЕНИЕ -- КАРБОНОВЫЕ НАНОТРУБКИ -- НАНОТРУБКИ КАРБОНОВЫЕ -- БОРОНИТРИДНЫЕ НАНОТРУБКИ -- НАНОТРУБКИ БОРОНИТРИДНЫЕ
Аннотация: Atomistic simulations are performed to investigate the structural, mechanical and electronic properties of a coaxial C/BN nanocable under axial elongation using molecular dynamics. Our results show that the mechanism of the breaking process essentially differs from those for initial single-walled carbon and BN nanotubes. The formation of a carbon as well as a -C-B-N-atomic chain connecting two cable fragments before fracture is obtained, and due to such bridges the cable can be stretched until complete rupture up to epsilon max~29% as compared with epsilon max~23% for a single-walled carbon nanotube. After breakage the opposite tips of cable fragments form different individual atomic morphologies and compositions and can have promising potential as electron emitters. The Young moduli of the C/BN cable and C-NT are comparable. An analysis of the electronic structure shows that during tensile deformation the C/BN cable retains the basic electronic characteristics (metallic-like
for the inner carbon nanotube and dielectric for the outer BN tube); however, the bandgap between the highest occupied N 2p and lowest unoccupied B 2p states decreases from 4.0 to 1.2 eV

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18.
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   E 58


    Enyashin, A. N.
    Simulation of structural, elastic, and electronic properties of new cubic crystals of carbon and BN nanotubes / A. N. Enyashin, A. L. Ivanovskii // Journal of Structural Chemistry. - 2008. - Vol. 49, № 6. - P994-1000 : il. - Bibliogr. : p. 999-1000 (36 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ БОРОНИТРИДНЫЕ -- КАРБОНОВЫЕ НАНОТРУБКИ
Аннотация: Models of new cubic crystals from carbon and boron-nitrogen (BN) nanotubes are proposed. Within electronic density functional theory, their structural, elastic, and electronic properties are studied. These isotropic nanotubular crystals are found to have extremely high elastic modules B (~490-650 GPa) and low compressibility beta (~0.0020-0.0015 1/GPa) and maintain the conductivity typical of their “building blocks,” i.e. isolated carbon and BN nanotubes

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19.
Инвентарный номер: нет.
   
   E 58


    Enyashin, A. N.
    Structural, Elastic, and Electronic Properties of New Superhard Isotropic Cubic Crystals of Carbon Nanotubes / A. N. Enyashin, A. L. Ivanovskii // JETP Letters. - 2008. - Vol. 87, № 6. - P321-325 : il. - Bibliogr. : p. 325 (30 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ КАРБОНОВЫЕ -- ИЗОТРОПНЫЕ КУБИЧЕСКИЕ КРИСТАЛЛЫ
Аннотация: The models of new isotropic cubic crystals of single-layered carbon nanotubes are proposed. The structural, elastic, and electronic properties and the energies of formation of these crystals were calculated using the density functional-based tight binding (DFTB) method. The crystals proposed were found to exhibit extreme compression moduli (550–650 GPa) and a minimum compressibility (0.0018–0.0015 GPa–1); in this case, the type of conduction of the parent nanotubes was retained. For this reason, the above crystals are of interest for the development of new superhard materials with controllable electrophysical properties

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20.
Инвентарный номер: нет.
   
   F 56


   
    First-principles study of Mn, Al and C distribution and their effect on stacking fault energies in fcc Fe / N. I. Medvedeva, M. S. Park, D. C. Van Aken, J. E. Medvedeva // Journal of Alloys and Compounds. - 2014. - Vol. 582. - P475-482.
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СПЛАВЫ ЖЕЛЕЗОСОДЕРЖАЩИЕ -- ДЕФЕКТЫ -- ДЕФЕКТЫ СТРУКТУРНЫЕ
Аннотация: Using ab initio simulation of manganese, aluminum and carbon impurities in fcc Fe, we demonstrated the features in their distribution, which involves repulsion of interstitial carbon atoms, formation of Mn–C pairs as well as short range Al-ordering of the D03-type. We modeled the formation of stacking faults (SF) and analyzed the impurity effect on the intrinsic stacking fault energy (SFE), which controls the plasticity mechanism in austenitic alloys. First, we found that impurities have an influence on the SFE only when they are located within a few atomic layers near a stacking fault. As a result, the SFE is highly sensitive to the concentration of impurities in the vicinity of stacking fault defect. Aluminum and carbon as well as manganese for concentrations higher than 15 at.% increase the SFE, while the formation of Mn–C pairs and Al-ordering restrain the SFE growth. Short range Al-ordering strongly decreases the unstable stacking fault energy (USFE) making the formation of the stacking fault much easier, but does not affect the SFE that can explain the observed planar glide deformation before the occurrence of mechanical twinning regardless of the SFE.

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