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1.
Инвентарный номер: нет.
   


   
    63Cu and 139La NMR and chemical bonding in anion-deficient perovskite LaCu0.81Ni0.19O2.5+delta [Текст] / R. N. Pletnev, E. I. Yurieva, S. V. Verkhovskii, G. V. Bazuev // Journal of Structural Chemistry. - 2005. - Vol. 46, № 1. - С. 59-66. - Библиогр. : с. 65 (12 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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2.
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   A 60


   
    Annealing atmosphere effect on superconducting and transporting properties of Bi2(Sr,Ca)3Cu2O8 ceramics [] / M. V. Slinkina, L. I. Volosentseva, G. I. Dontsov, A. S. Zhukovskaya, A. A. Fotiev // Funct. Mater. - 1996. - V. 3, N 3. - С. 272-277
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СВОЙСТВА СВЕРХПРОВОДЯЩИЕ -- СВЕРХПРОВОДЯЩИЕ СВОЙСТВА -- СВОЙСТВА ТРАНСПОРТНЫЕ -- ТРАНСПОРТНЫЕ СВОЙСТВА -- КЕРАМИКА -- ТЕРМООБРАБОТКА -- ОТЖИГ ВЫСОКОТЕМПЕРАТУРНЫЙ -- ВЫСОКОТЕМПЕРАТУРНЫЙ ОТЖИГ -- АТМОСФЕРА ГАЗОВАЯ -- ГАЗОВАЯ АТМОСФЕРА -- СВОЙСТВА ТРОПОСФЕРНЫЕ -- ТРОПОСФЕРНЫЕ СВОЙСТВА -- ДИФФУЗИЯ -- Bi -- Sr -- Ca -- Fe -- Co -- Ni -- Zn -- Ag -- ВИСМУТ -- СТРОНЦИЙ -- КАЛЬЦИЙ -- ЖЕЛЕЗО -- КОБАЛЬТ -- НИКЕЛЬ -- ЦИНК -- СЕРЕБРО
Аннотация: В результате высокотемпературных отжигов в трех газовых атмосферах - на воздухе, в токе аргона и кислорода происходит уменьшение массы и увеличение объема керамики, что приводит к снижению относительной плотности образцов. Влияния атмосферы отжига на эти процессы не выявлено. Сверхпроводящие свойства образцов после термообработок почти не изменились. Изучено влияние атмосферы отжига на диффузионную подвижность катионов Bi, Sr и Ca в однофазной и примесных ионов - Fe, Co, Ni, Zn и Ag в двухфазной керамике. Рассмотрены возможные механизмы этого процесса

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3.
Инвентарный номер: нет.
   
   B 22


    Bannikov, V. V.
    Band structure, elastic and magnetic properties, and stability of antiperovskites MCNi3 (M = Y-Ag) according to FLAPW-GGA calculations [Текст] / V. V. Bannikov, I. R. Shein, A. L. Ivanovski // Physics of the Solid State. - 2007. - Vol. 49, № 9. - С. 1704-1714. - Библиогр. : с. 1713 (41 назв.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
АНТИПЕРОВСКИТЫ -- КАРБИДЫ -- МЕЖАТОМНОЕ ВЗАИМОДЕЙСТВИЕ
Аннотация: Using the full-potential linearized augmented plane wave method (FLAPW) and the WIEN2k software package, calculations of the band structure and the elastic and magnetic properties of the ternary antiperovskite carbides MCNi3, where M = Y, Zr,..., Ag (overall, nine compounds) are performed and the features of interatomic interactions in them are considered. Stability of these antiperovskite compounds depending on the 4d metal is discussed based on the calculated energies of formation of MCNi3 from the corresponding elements (according to the formal reaction M + C + 3Ni - MCNi3), and the conclusion is drawn that the YCNi3, ZrCNi3, and PdCNi3 antiperovskites can be synthesized. The obtained results are compared with the available data on known isostructural nickel-based carbides (antiperovskites MgCNi3, ZnCNi3)

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4.
Инвентарный номер: нет.
   
   C 57


    Chupakhina, T. I.
    Synthesis and Magnetic Properties of a New Layered Oxide La1.5Sr1.5Mn1.25Ni0.75O6.67 / T. I. Chupakhina, G. V. Bazuev, E. V. Zabolotskaya // Russian Journal of Inorganic Chemistry. - 2010. - Vol. 55, № 2. - P247-253 : il. - Bibliogr. : p. 253 (31 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СЛОИСТЫЕ ОКСИДЫ -- МАГНИТНЫЕ СВОЙСТВА
Аннотация: A new oxide phase La1.5Sr1.5Mn1.25Ni0.75O6.67 ± 0.05, a member of the An + 1BnO3n + 1 (n = 2) Raddlesden–Popper homologue series, was synthesized, and its structure and magnetic properties characterized. Magnetic anomalies associated with the competition between antiferromagnetic and ferromagnetic orders are observed in the range of the temperatures studied (2–400 K). The ESR spectra of the compound feature the constriction of a magnetic signal and a shift toward g(Mn4+)

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5.
Инвентарный номер: нет.
   
   C 91


   
    Crystal structure and magnetic properties of a new dimensional complex oxide Ca3NiMnO6 [] / G. V. Bazuev, V. G. Zubkov, I. F. Berger, T. I. Arbuzova // Physics and chemistry of novel materials: 4th Bilateral Russian-German Symposium (Febr. 24-March 1, 1999): Progr. and abstr. - 1999. - С. 4.4. - Bibliogr.: 3 ref.
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТРУКТУРА КРИСТАЛЛИЧЕСКАЯ -- КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА -- СВОЙСТВА МАГНИТНЫЕ -- МАГНИТНЫЕ СВОЙСТВА -- ОКСИДЫ СЛОЖНЫЕ -- СЛОЖНЫЕ ОКСИДЫ -- СИСТЕМЫ ТРОЙНЫЕ -- ТРОЙНЫЕ СИСТЕМЫ -- Ni -- НИКЕЛЬ -- Mn -- МАРГАНЕЦ -- Ca -- КАЛЬЦИЙ

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6.
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   D 46


   
    Desulfurization of recycled vanadium-bearing raw materials [Text] / A. V. Sirin, T. I. Krasnenko, V. G. Mizin, T. P. Sirina, M. V. Rotermel', O. S. Pozdnyakova // Metallurgist . - 2006. - Vol. 50, № 11-12. - P565-570. - Библиогр. : с. 570 (6 назв.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДЕСУЛЬФУРАЦИЯ -- ВАНАДИЕВОЕ СЫРЬЕ
Аннотация: A study of model systems that include sodium vanadate, sulfates of nickel, iron, and calcium, and a soda solution made it possible to determine the optimum parameters for desulfurizing high-sulfur wastes formed in the operation of heating and power plants. It is shown that when Ni/V = 0.15–0.33 and Fe/V = 0.5–0.75, 98% of the vanadium and 99.8% of the nickel are precipitated and sulfur content is no greater than 0.2 mass%. This has made it possible to obtain concentrates suitable for the smelting of complex alloys

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7.
Инвентарный номер: нет.
   
   E 27


   
    Effect of Electronic State of Ions on the Electrochemical Properties of Layered Cathode Materials LiNi1-2xCoxMnxO2 / N. V. Kosova, E. T. Devyatkina, V. V. Kaichev, D. G. Kellerman // Russian Journal of Electrochemistry. - 2008. - Vol. 44, № 5. - P543-549. - Bibliogr. : p. 548-549 (31 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СЛОИСТЫЕ КАТОДНЫЕ МАТЕРИАЛЫ -- ЛИТИЕВО-ИОННЫЕ БАТАРЕИ -- МАГНИТНАЯ ВОСПРИИМЧИВОСТЬ
Аннотация: The cathode materials of the composition LiNi1– 2xCoxMnxO2(x= 0.1, 0.2. 0.33) synthesized from the Ni, Co, Mn mixed hydroxides and LiOH by using mechanical activation method are studied. It is shown that all synthesized compounds have layered structure described by the space group R-3m. With the decreasing of the nickel content the cell volume and the degree of structure disordering decrease. According to XPS data, the electronic main state of d-ions at the prepared samples' surfaces corresponds to Ni2+,Co3+, and Mn4+. Anincrease in the nickel content leads to the increase of the Ni2p3/2and Co2p3/2binding energy, which points to the change in the Me–O bond covalence. According to magnetic susceptibility measurements data, the nickel ions in LiNi0.6Co0.2Mn2O 2 exist in the two oxidation states: Ni2+and Ni3+. It is shown that this sample has the highest specific discharge capacity (~170 mAh/g). The positions of redox peaks in the differential capacitance curves depend on the sample composition: with the increasing of nickel content they are shifted toward lower voltages

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8.
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   E 27


   
    Effects of Vanadium and Niobium on the Phase Composition of Titanium-Carbonitride-Base Cermets with Titanium–Nickel Binder / L. Kh. Askarova, E. V. Shchipachev, A. N. Ermakov, I. G. Grigorov, Yu. G. Zainulin // Inorganic Materials. - 2001. - Vol. 37, № 2. - P. 157-160 : il. - Bibliogr. : p. 160 (6 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ВАНАДИЙ -- НИОБИЙ -- КАРБОНИТРИД ТИТАНА -- КЕРМЕТЫ -- ТИТАН-НИКЕЛЬ
Аннотация: The phase composition of V- or Nb-containing titanium-carbonitride-base cermets with a TiNi binder was investigated, and the content of the alloying metal in the refractory base of the alloys was determined. The alloys were found to consist of three phases: refractory phase, TiNi, and delta-Ni2V3 or NbzNi. The solubility of V in titanium carbonitride is very low, while that of Nb is fairly high and increases with Nb content. The phase composition of the cermets is shown to correlate with the Gibbs energies of formation of the constituent carbides

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9.
Инвентарный номер: нет.
   
   E 43


   
    Electronic structure and magnetic properties of double perovskites Sr2FeMO6 (M = Sc, Ti, ..., Ni, Cu) according to the data of FLAPW-GGA band structure calculations / V. V. Bannikov, I. R. Shein, V. L. Kozhevnikov, A. L. Ivanovskii // Journal of Structural Chemistry. - 2008. - Vol. 49, № 5. - P781-787 : il. - Bibliogr. : p. 786-787 (23 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
Sr2FeMO6 -- ДВОЙНЫЕ ПЕРОВСКИТЫ -- МАГНЕТИЗМ -- МОДЕЛИРОВАНИЕ
Аннотация: Changes in the electronic structure and magnetic characteristics of Sr2FeMO6 double perovskites were studied by the FLAPW-GGA ab initio band structure method in relation to the type of the cation M = Sc, Ti, ..., Ni, Cu

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10.
Инвентарный номер: нет.
   
   G 96


    Gusev, A. I.
    Ordered Phases of Lithium Nickelite Li1 – x – zNi1 + xO2 / A. I. Gusev // JETP Letters. - 2004. - vol. 79, № 4. - С. 148-154 : il. - Bibliogr. : p. 153-154 (16 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НИКЕЛИТ ЛИТИЯ -- ФАЗЫ УПОРЯДОЧЕННЫЕ
Аннотация: A symmetry analysis of ordering in lithium nickelite Li1 – x – zNi1 + xO2 (Li1 – x – z hyNi1 + xO2) was performed with regard to the substitution of Li and Ni atoms and the occurrence of structural vacancies h in the metal sublattice. For all the ordered phases, the ray of the Lifshitz {k9} star is present in the order–disorder transition channel. This ray determines the consecutive alternation of atomic planes filled with only Ni atoms or only Li atoms and vacancies in the direction. It was shown that the rhombohedral ordered LiNiO2 phase is formed in the defect-free lithium nickelite, whereas a family of three monoclinic Li3 hNi4O8 (C2/m space group) and Li2 hNi3O6 (C2/m and C2 space groups) superstructures arises as the concentration of structural vacancies increases. For all the superstructures, the order–disorder phase-transition channels were determined and the distribution functions of Li and Ni atoms have been calculated. The long-range order parameters describing each superstructure were found as functions of the Li1 – x – zNi1 + xO2 composition

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11.
Инвентарный номер: нет.
   
   H 99


   
    Interactions of Point and Extended Defects in Structural Intermetallics: Real-space LMTO-Recursion Calculations [] / O. Yu. Kontsevoi, O. N. Mryasov, Y. N. Gornostyrev, A. J. Freeman // Materials Research Society Symposium: Proceedings. - 1997. - V. 491: Tight-Binding Approach to Computational Materials Science. - С. 143-148
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
Ni -- Al -- НИКЕЛЬ -- АЛЮМИНИЙ -- ДЕФЕКТЫ РАСШИРЕННЫЕ -- РАСШИРЕННЫЕ ДЕФЕКТЫ -- ИНТЕРМЕТАЛЛИДЫ -- СТРУКТУРА ЭЛЕКТРОННАЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- ДЕФЕКТЫ ТОЧЕЧНЫЕ -- ТОЧЕЧНЫЕ ДЕФЕКТЫ -- МЕТОД ЛМТО -- РАСЧЕТЫ МАТЕМАТИЧЕСКИЕ -- МАТЕМАТИЧЕСКИЕ РАСЧЕТЫ -- ПОДРЕШЕТКА КРИСТАЛЛИЧЕСКАЯ -- КРИСТАЛЛИЧЕСКАЯ ПОДРЕШЕТКА

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12.
Инвентарный номер: нет.
   
   K 81


    Krasil'nikov, V. N.
    Preparation of Thick LaCu1 – xNixO2.5 +delta Films Exhibiting a High-Temperature Metal–Semiconductor Transition / V. N. Krasil'nikov, G. V. Bazuev // Inorganic Materials. - 2002. - Vol. 38, № 10. - P. 1048-1052 : il. - Bibliogr. : p. 1052 (12 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИДЫ СЛОЖНЫЕ -- ПЛЕНКИ ТОЛСТЫЕ -- ВЫСОКОТЕМПЕРАТУРНЫЕ СВЕРХПРОВОДНИКИ -- МЕДЬСОДЕРЖАЩИЕ СВЕРХПРОВОДНИКИ
Аннотация: The conditions for producing thick LaCu1- xNixO2.5 +delta films on different substrates were optimized. The effects of the heat-treatment conditions, substrate material, and the nature of the liquid organic binder on the composition, structure, and properties of the films were studied. Single-phase coatings obtained on MgO, ZrO2, BaSO4, and Ni substrates 50 to 200 mm in thickness were close in properties to bulk LaCu1-xNixO2.5 +delta and exhibited a metall–semiconductor transition at about 500°

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13.
Инвентарный номер: нет.
   
   M 17


   
    Magnetic Properties and Electronic Structure of the LaGaO3 Perovskite Doped with Nickel / N. V. Chezhina, E. V. Bodritskaya, N. A. Zhuk, V. V. Bannikov, I. R. Shein, A. L. Ivanovskii // Physics of the Solid State. - 2008. - Vol. 50, № 11. - P2121-2126 : il. - Bibliogr. : p. 2126 (15 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТВЕРДЫЕ РАСТВОРЫ -- ПЕРОВСКИТЫ -- ДОПИРОВАНИЕ -- НИКЕЛЬ -- ГАЛЛАТ ЛАНТАНА
Аннотация: Solid solutions of the composition LaGa1 –xNixO3(0.01<=x<=0.10) are synthesized, and their magnetic and electrical properties are investigated. It is established that the ground state of the Ni(III) atoms is the low-spin state 2Eg; however, in the temperature range under investigation, there occurs the2Eg ->4T1g spin equilibrium. An increase in the nickel concentration leads to an increase in the electron conduction of the solid solutions. The band structure of the LaGa0.5Ni0.5O3 model compound is calculated using the ab initio fullpotential linearized augmented-plane-wave method within the generalized gradient approximation (FLAPWGGA).It is shown that the dominant role in the variations observed in the magnetic and electrical properties of the nonmagnetic semiconductor LaGaO3 upon doping with nickel is played by the Ni 3d(eg ) states

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14.
Инвентарный номер: нет.
   
   M 17


   
    Magnetic Properties of Ni3AlxMn1 – x Alloys / N. I. Kourov, S. Z. Nazarova, A. V. Korolev, Yu. A. Dorofeev, N. V. Volkova, E. V. Belozerov // The Physics of Metals and Metallography. - 2010. - Vol. 110, № 1. - P1-4 : il. - Bibliogr. : p. 4 (11 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СПЛАВЫ -- ПАРАМАГНИТНАЯ ВОСПРИИМЧИВОСТЬ -- ИНТЕРМЕТАЛЛИЧЕСКИЕ СОЕДИНЕНИЯ
Аннотация: Paramagnetic susceptibility of alloys Ni3AlxMn1 – x in the field of the transition between the fer- romagnets described in the band theory (Ni3Al) and in the spin-localized (Ni3Mn) model of magnetic moments has been investigated. The concentration dependences of the paramagnetic Curie temperature, effective magnetic moment, and temperature independent component of magnetic susceptibility have been determined

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15.
Инвентарный номер: нет.
   
   M 46


    Medvedeva, N. I.
    Electronic Structure of Cubic Silicon Carbide with Substitutional 3d Impurities at Si and C Sites / N. I. Medvedeva, E. I. Yur`eva, A. L. Ivanovskii // Semiconductors. - 2003. - Vol. 37, № 11. - P1243-1246 : il. - Bibliogr. : p. 1245 (19 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД КРЕМНИЯ -- ДОПИРОВАНИЕ -- ПЕРЕХОДНЫЕ МЕТАЛЛЫ
Аннотация: The full-potential linear muffin-tin orbital method is used to calculate the electronic structure and cohesive energies for cubic silicon carbide doped with transition 3d metal impurities (Me = Ti, V, Cr, Mn, Fe, Co, Ni), substituting Si or C at the corresponding sublattice of the atomic matrix. It is established that all 3d impurities mainly occupy silicon sites. For the Ti -->Si substitution, dopant impurity levels are located in the conduction band of SiC, whereas doping silicon carbide with other 3d impurities gives rise to additional donor or acceptor levels in the band gap. For 3C-SiC the effect of impurities on the lattice parameter (with the substitutions Me--> Si) and on the impurity local magnetic moments (with the substitutions Me--> Si, C) is studied

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16.
Инвентарный номер: нет.
   
   M 46


    Medvedeva, N. I.
    First-principles calculations for Cr impurity in intermetallic compound NiAl [Text] / N. I. Medvedeva // Physics and chemistry of novel materials: 4th Bilateral Russian-German Symposium (Febr. 24-March 1, 1999): Progr. and abstr. - 1999. - P2.20
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
РАСЧЕТЫ МАТЕМАТИЧЕСКИЕ -- МАТЕМАТИЧЕСКИЕ РАСЧЕТЫ -- Cr -- ХРОМ -- NiAl -- НИКЕЛЬ -- АЛЮМИНИЙ -- Ni -- Al -- СПЛАВЫ -- СИСТЕМЫ ТРОЙНЫЕ -- ТРОЙНЫЕ СИСТЕМЫ -- СВЯЗИ ХИМИЧЕСКИЕ -- ХИМИЧЕСКИЕ СВЯЗИ -- РЕЛАКСАЦИЯ -- СОЕДИНЕНИЯ ИНТЕРМЕТАЛЛИЧЕСКИЕ -- ИНТЕРМЕТАЛЛИЧЕСКИЕ СОЕДИНЕНИЯ

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17.
Инвентарный номер: нет.
   
   M 46


    Medvedeva, N. I.
    Titanium, Vanadium, and Nickel Impurities in 3C-SiC: Electronic Structure and Lattice Relaxation Effects / N. I. Medvedeva, E. I. Yuryeva, A. L. Ivanovskii // Semiconductors. - 2002. - Vol. 36, № 7. - P751-754 : il. - Bibliogr. : p. 754 (16 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД КРЕМНИЯ -- ТИТАН -- ВАНАДИЙ -- НИКЕЛЬ
Аннотация: Variations of chemical bonding and lattice relaxation in cubic silicon carbide in the presence of 3d-series impurity atoms (M = Ti, V, and Ni) were studied within the total-potential version of the method of linear muffin-tin orbitals. Substitution of the silicon atom with M causes a displacement of the closest carbon atoms outward from the impurity atom; the greatest effect is observed for the Ti atom. The conducting properties in doped compounds vary from semiconductor for the titanium atom (electron conduction) and nickel (hole conduction) to metallic in the case of vanadium. Features of chemical bonding were analyzed on the basis of the cohesion energy and charge densities

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18.
Инвентарный номер: нет.
   
   M 52


    Melkozerova, M. A.
    Synthesis and magnetic properties of Sr4Ni3-xMnxO9 quasi-one-dimensional oxides [Текст] / M. A. Melkozerova, G. V. Bazuev // Zhurnal Neorganicheskoi Khimii. - 2004. - Vol. 49, № 12. - С. 1925-1931
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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19.
Инвентарный номер: нет.
   
   M 76


   
    Mixed conductivity, stability and thermomechanical properties of Ni-doped La(Ga, Mg)O3-delta [] = Mixed conductivity, stability and thermomechanical properties of Ni-doped La(Ga, Mg)O3-delta / A. A. Yaremchenko, V. V. Kharton, E. N. Naumovich, D. I. Shestakov, V. F. Chukharev, A. V. Kovalevsky, A. L. Shaula, M. V. Patrakeev, J. R. Frade, F. M. B. Marques // Solid State Ionics. - 2006. - V. 177, N 5-6. - С. 549-558. - Библиогр.: с. 558 (45 назв.) . - ISSN 0167-2738
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ГАЛЛАТОНИКЕЛАТЫ ЛАНТАНА -- СМЕШАННЫЕ ПРОВОДНИКИ -- ПРОВОДНИКИ СМЕШАННЫЕ -- ПЕРОВСКИТЫ -- РАВНОВЕСИЕ ФАЗОВОЕ -- ФАЗОВОЕ РАВНОВЕСИЕ -- СВОЙСТВА ТЕРМОМЕХАНИЧЕСКИЕ -- ТЕРМОМЕХАНИЧЕСКИЕ СВОЙСТВА
Аннотация: Perovskite-type LaGa0.65Mg0.15Ni0.20O3-delta exhibiting oxygen transport comparable to that in K2NiF4-type nickelates was characterized as a model material for ceramic membrane reactors, employing mechanical tests, dilatometry, oxygen permeability and faradaic efficiency measurements, thermogravimetry (TG), and determination of the total conductivity and Seebeck coefficient in the oxygen partial pressure range from 10(-15) Pa to 40 kPa. Within the phase stability domain which is similar to La2NiO4+delta, the defect chemistry of LaGa0.65Mg0.15Ni0.20O3-delta can be adequately described by the ideal solution model with oxygen vacancies and electron holes to be the only mobile defects, assuming that Ni(2+) may provide two energetically equivalent sites for hole location. This assumption is in agreement with the density of states, estimated from thermopower, and the coulometric titration and TG data suggesting Ni(4+) formation in air at T < 1150 K. The hole conductivity
prevailing under oxidizing conditions occurs via small-polaron mechanism as indicated by relatively low, temperature-activated mobility. The ionic transport increases with vacancy concentration on reducing p(O2) and becomes dominant at oxygen pressures below 10(-7)-10(-5) Pa. The average thermal expansion coefficients in air are 11.9 x 10(-6) and 18.4 x 10(-6) K(-1) at 370-850 and 850-1270 K, respectively. The chemical strain of LaGa0.65Mg0.15Ni0.20O3-delta ceramics at 1073-1123 K, induced by the oxygen partial pressure variations, is substantially lower compared to perovskite ferrites. The flexural strength determined by 3-point and 4-point bending tests is 167-189 MPa at room temperature and 85-97 MPa at 773-1173 K. The mechanical properties are almost independent of temperature and oxygen pressure at p(O2) = 1-2.1 x 10(4) Pa and 773-1173 K

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20.
Инвентарный номер: нет.
   
   N 30


    Naumovich, E. N.
    Defect formation in LaGa(Mg,Ni)O3-delta: A statistical thermodynamic analysis validated by mixed conductivity and magnetic susceptibility measurements [Текст] / E. N. Naumovich, V. V. Kharton, A. A. Yaremchenko, M. V. Patrakeev, D. G. Kellerman, D. I. Logvinovich, V. L. Kozhevnikov // Physical Review B: Condensed Matter and Materials Physics. - 2006. - Vol. 74, № 6. - С. 064105/1-064105/12. - Библиогр. : с. 064105/11 (55 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МАГНИТНАЯ ВОСПРИИМЧИВОСТЬ -- ПРОВОДИМОСТЬ -- ГАЛЛАТ ЛАНТАНА -- ПЕРОВСКИТЫ
Аннотация: A statistical thermodynamic approach to analyze defect thermodynamics in strongly nonideal solid solutions was proposed and validated by a case study focused on the oxygen intercalation processes in mixed-conducting LaGa0.65Mg0.15Ni0.20O3−delta perovskite. The oxygen nonstoichiometry of Ni-doped lanthanum gallate, measured by coulometric titration and thermogravimetric analysis at 923–1223 K in the oxygen partial pressure range 5 10−5 to 0.9 atm, indicates the coexistence of Ni2+, Ni3+, and Ni4+ oxidation states. The formation of tetravalent nickel was also confirmed by the magnetic susceptibility data at 77–600 K, and by the analysis of p-type electronic conductivity and Seebeck coefficient as function of the oxygen pressure at 1023–1223 K. The oxygen thermodynamics and the partial ionic and hole conductivities are strongly affected by the pointdefect interactions, primarily the Coulombic repulsion between oxygen vacancies and/or electron holes and the vacancy association with Mg2+ cations. These factors can be analyzed by introducing the defect interaction energy in the concentration-dependent part of defect chemical potentials expressed by the discrete Fermi-Dirac distribution, and taking into account the probabilities of local configurations calculated via binomial distributions

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21.
Инвентарный номер: нет.
   
   O-97


   
    Oxygen non-stoichiometry of Ln4Ni2.7Fe0.3O10-delta (Ln = La, Pr) [Текст] / E. V. Tsipis, M. V. Patrakeev, J. C. Waerenborgh, Y. V. Pivak, A. A. Markov, P. Gaczynski, E. N. Naumovich, V. V. Kharton // Journal of Solid State Chemistry. - 2007. - Vol. 180, № 6. - С. 1902-1910
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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22.
Инвентарный номер: нет.
   
   P 56


   
    Phase equilibria and the structure of individual phases in the Sr-Co-Ni-O system at 1100°C in Air [Текст] / M. A. Melkozerova, T. V. Aksenova, L. Ya. Gavrilova, V. A. Cherepanov // Russian Journal of Physical Chemistry. - 2005. - Vol. 79, № 8. - С. 1197-1202
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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23.
Инвентарный номер: нет.
   
   P 86


   
    Positions and mobility of hydrogen atoms in Hf2CoH x (D x ) with a structure of the Ti2Ni type: study by the NMR and neutron diffraction methods / A. L. Buzlukov, A. V. Soloninin, A. V. Skripov, E. Yu. Medvedev, V. I. Voronin, I. F. Berger // The Physics of Metals and Metallography. - 2009. - Vol. 107, № 1. - P73-79 : il. - Bibliogr. : p. 78-79 (13 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ИНТЕРМЕТАЛЛИДЫ -- ЯМР -- МЕТОД НЕЙТРОННОЙ ДИФРАКЦИИ -- ГАФНИЙ
Аннотация: Spin–lattice relaxation rates of 1H and 2D nuclei in Hf2CoH1.2 and Hf2CoD1.3 compounds with a structure of the Ti2Ni type have been measured in the temperature range of 80–424 K. The experimental data indicate the coexistence of at least two types of jumplike motion of H (D) atoms with different characteristic frequencies. A neutron-diffraction study of the structure of the Hf2CoD1.3 compound showed that the deuterium atoms in this compound occupy octahedral positions 16c and 8a, as well as tetrahedral positions 32e1 and 96g2. An analysis of the sublattice of positions partially filled with H (D) atoms makes it possible to qualitatively explain the difference in the behavior of the jumplike motion of hydrogen in Hf2CoHx(Dx) from the corresponding behavior in the related system Ti2CoHx(Dx)

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24.
Инвентарный номер: нет.
   
   R 30


   
    Real-space first-principles electronic structure of edge dislocations: NiAl [] / O. Yu. Kontsevoi, O. N. Mryasov, Y. N. Gornostyrev, A. J. Freeman, M. I. Katsnelson, A. V. Trefilov // Philosophical Magazine Letters. - 1998. - V. 78, N 5. - С. 427-433 . - ISSN 0950-0839
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
Ni -- Al -- НИКЕЛЬ -- АЛЮМИНИЙ -- СТРУКТУРА ЭЛЕКТРОННАЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- ХИМИЯ ТВЕРДОГО ТЕЛА -- ГРАНИЦЫ ДИСЛОКАЦИЙ

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25.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    Electronic and elastic properties of non-oxide anti-perovskites from first principles: Superconducting CdCNi3 in comparison with magnetic InCNi3 [Текст] / I. R. Shein, A. L. Ivanovskii // Physical Review B: Condensed Matter and Materials Physics. - 2008. - Vol. 77, № 10. - С. 104101/1-104101/8. - Библиогр. : с. 104101/7 (47 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБОНИТРИД КАДМИЯ -- КАРБОНИТРИД ИНДИЯ -- СВЕРХПРОВОДИМОСТЬ -- АНТИПЕРОВСКИТЫ
Аннотация: Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential has been applied for the comparative study of structural, elastic, and electronic properties of the synthesized non-oxide anti-perovskites: superconducting CdCNi3 and magnetic InCNi3. The optimized lattice parameters, independent elastic constants (C11, C12, and C44), bulk modules B, compressibility beta, shear modules G, and tetragonal shear modules G' are evaluated. The numerical estimates of the elastic parameters of the polycrystalline InCNi3 and CdCNi3 ceramics are performed. The band structures, total and site-projected l-decomposed densities of states, the shapes of the Fermi surfaces, the Sommerfeld coefficients, and the molar Pauli paramagnetic susceptibility for these anti-perovskites are obtained and analyzed in comparison with the available theoretical and experimental data. From our calculations, the stoichiometric CdCNi3 and InCN3 are very much alike in both structural and elastic properties but differ in electronic properties. For InCNi3, the defect-induced magnetism associated with the indium vacancies or Ni atoms substituting for In was found., shear modules G, and tetragonal shear modules G' are evaluated. The numerical estimates of the elastic parameters of the polycrystalline InCNi3 and CdCNi3 ceramics are performed. The band structures, total and site-projected l-decomposed densities of states, the shapes of the Fermi surfaces, the Sommerfeld coefficients, and the molar Pauli paramagnetic susceptibility for these anti-perovskites are obtained and analyzed in comparison with the available theoretical and experimental data. From our calculations, the stoichiometric CdCNi3 and InCN3 are very much alike in both structural and elastic properties but differ in electronic properties. For InCNi3, the defect-induced magnetism associated with the indium vacancies or Ni atoms substituting for In was found

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26.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    Electronic and magnetic properties of new quaternary oxybismuthides LaOMBi(where M= V, Cr, . . . , Ni, Cu) from first principles / I. R. Shein, V. L. Kozhevnikov, A. L. Ivanovskii // Physics Letters A. - 2008. - Vol. 372. - P.5838-5840 : il. - Bibliogr. : p. 5840 (18 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СВОЙСТВА ЭЛЕКТРОННЫЕ -- СВОЙСТВА МАГНИТНЫЕ -- ОКСИВИСМУТИДЫ МЕТАЛЛОВ -- МАТЕРИАЛЫ СВЕРХПРОВОДЯЩИЕ
Аннотация: For prediction of new parent phases for Fe-containing superconducting materials by means of the FPLAPW-GGA method the structural, electronic and magnetic properties of series of quaternary oxybismuthides LaOMBi (where M= V, Cr, . . . , Ni, Cu) are investigated for the first time. Our preliminary conclusion is that LaONiBi may be a suitable phase for search of new superconducting materials

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27.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    Electronic and structural properties of cementite-type M3X (M=Fe, Co, Ni; X=C or B) by first principles calculations [Текст] / I. R. Shein, N. I. Medvedeva, A. L. Ivanovskii // Physica B: Condensed Matter (Amsterdam, Netherlands). - 2006. - Vol. 371, № 1. - С. 126-132. - Bibliogr. : p. 132 (44 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИДЫ ПЕРЕХОДНЫХ МЕТАЛЛОВ -- БОРИДЫ ПЕРЕХОДНЫХ МЕТАЛЛОВ -- МАГНИТНЫЕ СВОЙСТВА
Аннотация: Density functional theory within the generalized gradient approximation (GGA) is used to investigate the electronic structure and formation energies of cementite-like carbides and borides of Groups VII–VIII transition metals (TMs) (M3X; where M ¼ Fe, Co, Ni; X ¼ C or B). All phases are metallic-like; Fe3C, Co3C, Fe3B and Co3B exhibit ferromagnetic states whereas Ni3C and Ni3B are paramagnetic. The formation energies of M3X calculated with respect to bulk TMs, graphite and a-boron (B12) are negative for borides, however, they are positive for carbides, i.e. these M3C phases are metastable or unstable at ambient conditions. The stability differences of these compounds are discussed in terms of their electronic structure and chemical bonding

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28.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    Electronic structure and magnetic properties of Fe3C with 3d and 4d impurities [Text] / I. R. Shein, N. I. Medvedeva, A. L. Ivanovskii // Physica Status Solidi B: Basic Solid State Physics. - 2007. - Vol. 244, № 6. - P1971-1981. - Библиогр. : с. 1981 (41 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- МАГНИТНЫЕ СВОЙСТВА -- КАРБИД ЖЕЛЕЗА -- ПЕРЕХОДНЫЕ МЕТТАЛЛЫ
Аннотация: We study the electronic structure, formation energies, and magnetic properties of cementite Fe3C doped by 3d and 4d transition metals (TM) by means of first-principles calculations. All TM elements demonstrate a preference for the substitution of the general iron position in Fe3C. We predict that early elements (Sc, Ti, V, Cr, Zr, and Nb) stabilize the cementite, while the end elements (Ni, Cu, Pd, and Ag) in the TM series sharply destabilize it. The magnetic properties of impurity atoms are found to depend strongly on their atomic numbers and the trends to ferromagnetic or antiferromagnetic coupling of impurities with Fe atoms in Fe3C coincide with the magnetic behavior of these impurities in Fe. The physical reason is a similar location of the Fermi level in the pseudogap of spin-down and almost filled spin-up Fed states in both Fe3C and Fe

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29.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    Electronic Structure of the New MgCNi3 Superconductor and Related Intermetallic Compounds / I. R. Shein, A. L. Ivanovskii, N. I. Medvedeva // JETP Letters. - 2001. - Vol. 74, № 2. - P. 122-127 : il. - Bibliogr. : p. 126-127 (20 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТРУКТУРА ЭЛЕКТРОННАЯ -- MgCNi3 -- ИНТЕРМЕТАЛЛИЧЕСКИЕ СОЕДИНЕНИЯ -- СВЕРХПРОВОДНИКИ
Аннотация: The band structure of the new perovskite-like MgCNi3 superconductor is studied by the self-consistent FPLMTO method. The superconducting properties of MgCNi3 are associated with the occurrence of an intense peak in the density of Ni3d states at the Fermi level. The absence of superconductivity for nonstoichiometric MgC1 – xNi3 compositions is caused by the transition of the system to a magnetic state. The possibilities of finding superconductivity for ScBNi3, InBNi3, MgCCo3, and MgCCu3 isostructural with MgCNi3 are discussed

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30.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    First-principles calculations of elastic and electronic properties of tetragonal Th2NiC2 as a parent phase for new superconductors / I. R. Shein, A. L. Ivanovskii // Journal of Alloys and Compounds. - 2013. - Vol. 551. - P338-342 : il. - Bibliogr. : p. 341-342 (36 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
Th2NiC2 -- ELASTIC PROPERTIES -- AB INITIO CALCULATIONS -- INTER-ATOMIC BONDING -- ELECTRONIC PROPERTIES
Аннотация: This work reports on the elastic, electronic properties and inter-atomic bonding of the newly discovered superconductor Th2NiC2 as obtained within ab initio calculations. We found that Th2NiC2 is mechanically stable and it will behave as a ductile material exhibiting enhanced elastic anisotropy in shear and a rather low hardness. The inter-atomic bonding in Th2NiC2 is described as an anisotropic mixture of covalent and ionic contributions, where inside [Th2C2] blocks covalent Th–C bonds emerge, and these blocks are bonded with the Ni atomic sheets through directional Ni–C bonds. Additionally, some inter-atomic ionic Th–C interactions occur owing to charge transfer Th → C. Our data reveal that for Th2NiC2 the Fermi level is located in a deep DOS minimum and the experimentally observed increase in TC in the sequence Th2NiC2 → Th1.8Sc0.2NiC2 may be explained by the growth of N(EF). We also speculate that an increase in N(EF) (and, probably, in TC) for Th2NiC2-based materials may be also achieved by an alternative way: by electron doping – for example, by partial substitution of V for Th or Cu for Ni, as well as by partial substitution of N for C with the formation of Th–Ni carbonitrides like Th2NiC2−xNx

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