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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Kesler V. G., Kang L., Lin Z. S., Molokeev M. S., Yelisseyev A. P., Zhurkov S. A.
Заглавие : Structural, spectroscopic, and electronic properties of cubic G0-Rb2KTiOF5 oxyfluoride
Место публикации : J. Phys. Chem. C: American Chemical Society, 2013. - Vol. 117, Is. 14. - P.7269-7278. - ISSN 1932-7447, DOI 10.1021/jp401391y
Примечания : Cited References: 80. - This study was supported by SB RAS (Grant 28.13), the National Natural Science Foundation of China under Grants 11174297 and 91022036, and the National Basic Research Project of China (Nos. 2010CB630701 and 2011CB922204).
Предметные рубрики: RAY PHOTOELECTRON-SPECTROSCOPY
SURFACE CHEMICAL-STABILITY
EFFECTIVE IONIC-RADII
PHASE-TRANSITIONS
CRYSTAL-GROWTH
HEAT-CAPACITY
CORE LEVELS
RB2KTIOF5
FLUORIDES
OXIDES
Аннотация: The G0-Rb2KTiOF5 single crystals with dimensions up to nearly a centimeter in size have been prepared by slow solidification method. The elpasolite-related crystal structure of G0-Rb2KTiOF5 has been refined by Rietveld method at T = 298 K (space group Fm (3) over barm, Z = 4, a = 8.880(1) angstrom, V = 700.16(2) angstrom(3); R-B = 2.66%). The wide optical transparency range of 0.25-9 mu m and forbidden band gap of E-g = 3.87 eV have been obtained for the G0-Rb2KTiOF5 crystal. Dominating photoluminescence bands at 3.36 and 2.33 eV are related to free and self-trapped excitons, respectively. The electronic structure of G0-Rb2KTiOF5 has been evaluated by X-ray photoelectron spectroscopy and calculated with the first-principles methods. A good agreement between theoretical and experimental results has been achieved. Chemical bonding effects have been discussed for all metal ions using binding energy difference parameters and a wide comparison with related oxides and fluorides. The competition between O2- and F- ions for metal valence electrons has been found.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasiliev A. D., Golovnev N. N.
Заглавие : Ciprofloxacinium malonate dihydrate: preparation, crystal structure, thermal stability
Место публикации : J. Sib. Fed. Univ. Chem. - 2013. - Vol. 6, Is. 2. - P.107-113; Журн. СФУ. Сер. "Химия"
Аннотация: Ciprofloxacinium malonate dihydrate (I) , C 17 H 19 FN 3 O 3 ∙C 3 H 3 O 4 ∙H 2 O, (C 17 H 18 FN 3 O 3 – ciprofloxacin, CfH; C 3 H 4 O 4 − malonic acid) has been crystallized from the mutual solution of malonic acid and ciprofloxacin in ambient conditions. It has improved aqueous solubility against the ciprofloxacin. The colourless crystals have been investigated using X-ray single crystal and powder techniques, and characterized by differential scanning calorimetry and thermogravimetry. The obtained compound can be considered as a salt with ciprofloxacinium in the role of a cation and malonate as an anion. The compound is crystallized in the triclinic lattice with a = 7.283(2), b = 10.090(3), c = 15.104(5)Å, α = 102.711(4), β = 103.328(4), γ = 94.261(4)°, Z = 2, V = 1044.5(6)Å , S.G. P 1 . The crystal structure determination reveals the importance of inter-and intramolecular interactions in the crystal formation. Thermal behavior and solubility of I provided complementary evidences of salt formation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Vasiliev A. D., Kirik S. D.
Заглавие : Enrofloxacinium citrate monohydrate: Preparation, crystal structure, thermal stability and IR-characterization
Место публикации : J. Mol. Struct.: Elsevier Science BV, 2012. - Vol. 1021. - P.112-117. - ISSN 0022-2860, DOI 10.1016/j.molstruc.2012.04.059
Примечания : Cited References: 22. - The authors are grateful to the Ministry of Education and Science (Government Contracts # 02.740.11.0629) for the financial support of the investigation.
Предметные рубрики: COCRYSTAL
ANTIBACTERIAL
BEHAVIOR
STATE
ACID
Ключевые слова (''Своб.индексиров.''): enrofloxacin--citric acid--crystal structure--ir spectra--thermal analysis
Аннотация: Enrofloxacinium citrate monohydrate (I), C19H 23FN3O3+В·C6H7O7- В·H2O, [C19H22FN3O3 - enrofloxacin, EnrH] has been crystallized from the mutual solution of citric acid and enrofloxacin in ambient conditions. The colorless crystals have been investigated using X-ray single crystal and powder techniques, and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The obtained compound can be considered as a salt with enrofloxacinium in the role of a cation and citrate as an anion. The ions ratio equals to 1:1. The compound crystallizes in the triclinic lattice with a = 9.0489(8) A, b = 9.6531(8) A, c = 14.913(1) A, ? = 98.813(1)В°, ? = 92.029(1)В°, ? = 91.013(1)В°, Z = 2, V = 1286.1(2) A3, S.G. P1?. The crystal structure determination reveals the importance of inter- and intramolecular interactions in the crystal formation. The EnrH2+andH3Cit- molecular ions are packed in alternating layers with water molecules inserted into the citrate layers. A citrate ion in the layer is linked via H-bondings with two adjacent ones and three water molecules. Enrofloxacinium cations are packaged by means of a benched mode and every cation is linked by three intermolecular thymus type H-bondings with nitrogens of adjacent cations and by two links with the oxygen of the citrate ions. The infrared spectra gave the evidence of H-bonding formation in the obtained salt. The ?-stacking interactions are observed between the aromatic cycles of the adjacent cations which are located in an antiparallel style in a layer. В© 2012 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Vereshchagin S. N., Atuchin V. V., Sidorenko M. Y., Dmitrushkov M. S.
Заглавие : Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2·2Н2О and the complexes M(HTBA)2(H2O)2 (M = Ni, Co, Fe)
Место публикации : Polyhedron: PERGAMON-ELSEVIER SCIENCE LTD, 2014. - Vol. 70. - P.71-76. - ISSN 0277-5387, DOI 10.1016/j.poly.2013.12.021
Примечания : Cited References: 32
Предметные рубрики: 2-THIOBARBITURIC ACID
THIOBARBITURIC ACID
COLLECTION
POLYMERS
Ключевые слова (''Своб.индексиров.''): 2-thiobarbiturate complexes--3d elements--ir spectra--structure--synthesis--thermal stability
Аннотация: Four new compounds, the discrete complex [Ni(H2O) 6](HTBA)2 .2H2O (1) and the polymers Ni(H2O)2(HTBA-O,S)2 (2), Co(H 2O)2(HTBA-O,S)2 (3) and Fe(H2O) 2(HTBA-O,S)2 (4) (H2TBA = 2-thiobarbituric acid, C4H4N2O2S), have been synthesized and structurally characterized. The structure of 1 has been solved by X-ray single-crystal diffraction analysis. The Ni(H2O) 6 2+ cation has an almost ideal octahedral geometry, and there is no coordination of Ni(II) by HTBA- in 1. Complexes 2-4 have been characterized by powder XRD, TG-DSC and FT-IR. In the isostructural polymers 2-4, the metals are six-coordinated, and the octahedrons are connected by μ2-O,S bridging ligands. Each of the M(II) ions is surrounded by two water molecules, two O-coordinated HTBA- ions and two S-coordinated HTBA- ions, with all pairs being in trans-positions. Hydrogen bonding and π-π interactions play an important role for the construction of the supramolecular 3D structures of 2-4. The formation of the complexes has been evidenced by infrared spectroscopy. The thermal decomposition of 2-4 under oxidative conditions has been divided into three major stages: dehydration, oxidative degradation of the organic moiety and transformation of the inorganic residue. © 2013 Elsevier Ltd. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Anan'eva Y. E., Fedorov A. S., Tomilin F. N., Krasnov P. O.
Заглавие : Quantum-chemical calculations on the stability and mobility of vacancies in graphene
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 7. - P.1088-1090. - ISSN 0036-0244, DOI 10.1134/S0036024412070126
Примечания : Cited References: 18
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
POINTS
METALS
LAYERS
Ключевые слова (''Своб.индексиров.''): graphene--defects--quantum-chemical simulation--deformations
Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Ignatova N. Y., Fedorov A. S., Tomilin F. N.
Заглавие : Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 10. - P.1567-1569. - ISSN 0036-0244, DOI 10.1134/S0036024412100159
Примечания : Cited References: 14
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
Ключевые слова (''Своб.индексиров.''): porphyrins--sandwich complexes--electron structure--thermodynamic stability
Аннотация: The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kirik S. D., Parfenov V. A., Zharkov S. M.
Заглавие : Monitoring MCM-41 synthesis by X-ray mesostructure analysis
Место публикации : Micropor. Mesopor. Mater.: Elsevier Science, 2014. - Vol. 195. - P.21-30. - ISSN 1387-1811, DOI 10.1016/j.micromeso.2014.04.012. - ISSN 1873-3093
Примечания : Cited References: 70. - The investigation was made with financial support of the Program of Presidium RAS (Project 24.37), RF State contracts No 02.740.11.0629, RFBR Grants: 11-03-00610a and 11-03-12161-ofi, RSF 14-13-000025.
Предметные рубрики: ORDERED MESOPOROUS MATERIALS
ORDERED MESOPOROUS MATERIALS
IN-SITU
POWDER DIFFRACTION
SILICA/SURFACTANT COMPOSITES
ELECTRON-MICROSCOPY
MOLECULAR-SIEVES
STABLE MCM-41
SILICA
ADSORPTION
Ключевые слова (''Своб.индексиров.''): hydrothermal stability--mcm-41--mesostructure--tem--x-ray diffraction
Аннотация: The electron density maps calculated from X-ray diffraction patterns of the mesoporous silica material MCM-41 present averaged mesostructure images which in contrast to transmission electron microscopy (TEM) images are exceptionally repeating and represent the whole sample. It was shown that the averaged mesostructure parameters such as a unit cell parameter, a pore diameter, a wall width, a pore shape estimated from the X-ray powder diffraction data in combination with the continuous electron density function approach allow monitoring continuous set of the silica framework states at different stages of the material synthesis. The mentioned technique supplemented by N 2-adsorption measurements and transmission electron microscopy was applied for consideration of the MCM-41 hydrothermal stability. Attention has been given to the variations of the synthesis conditions affecting the hydrothermal stability, in particular the maintaining the basicity of the synthesis solution as well the substitution of the synthesis solution with water or a salt solution at hydrothermal treatment. The averaged pore shape was observed to be changed from cylindrical to hexagonal-prismatic form. The observed wall thickness was in the range from 0.75 to 1.25 nm. The competition of silica polycondensation and surface hydrolysis was shown to be responsible for the variety of framework geometry and hydrothermal stability. It has been established that the pore diameter increases generally due to the osmotic pressure of water. If the pores acquire the average prismatic hexagonal shape, the sample has low hydrothermal stability. Under the conditions favorable for the polycondensation the pores have averaged cylindrical shape and material demonstrates higher hydrothermal stability. Cooperative mechanism of mesostructure destruction under hydrothermal conditions was observed using TEM data and was discussed in connection with irregular polycondensation. © 2014 Elsevier Inc. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Tarasova L. S., Atuchin V. V., Vladimirova N. I.
Заглавие : The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization
Место публикации : J. Mol. Struct.: Elsevier Science, 2014. - Vol. 1068. - P.216-221. - ISSN 0022-2860, DOI 10.1016/j.molstruc.2014.04.024. - ISSN 1872-8014
Примечания : Cited References: 30. - V.V.A. is grateful to the Ministry of Education and Science of Russian Federation for the financial support of the investigation.
Предметные рубрики: 2-THIOBARBITURIC ACID
COMPLEXES
DERIVATIVES
Ключевые слова (''Своб.индексиров.''): 5-(isopropylidene)-2-thiobarbituric acid--synthesis--thiobarbituric acid--x-ray diffraction--infrared spectroscopy--thermography
Аннотация: 5-(Isopropylidene)-2-thiobarbituric acid (1), C7H8N2O2S, has been crystallized by reacting 2-thiobarbituric acid with excessing acetone for 5–6 days under ambient conditions. The pale yellow crystals have been investigated using X-ray single crystal and powder techniques and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The compound crystallizes in the monoclinic system with a = 8.8268(19) Å, b = 12.044(3) Å, c = 8.0998(19) Å, β = 105.388(6)°, Z = 4, V = 830.2(3) Å3, space group P21/c. The geometric parameters of the heterocycle of the molecule 1 are similar to those found previously for the molecule of thionedicarbonyl tautomer in polymorphic modifications of 2-thiobarbituric acid. Infrared spectroscopy also evidences the thionedicarbonyl structure of the 1 heterocyclic ring. Intermolecular NH⋯O hydrogen bonds join the molecules in the chains along b axis. The 1 compound is thermally stable up to 230.0 °С and melts with decomposition at 261.4 °C. The results of mass spectrometric analysis are consistent with the structural parameters found by X-ray diffraction methods.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Parshin A. M., Gunyakov V. A., Zyryanov V. Ya., Shabanov V. F.
Заглавие : Electric and magnetic field-assisted orientational transitions in the ensembles of domains in a nematic liquid crystal on the polymer surface
Коллективы : Russian Foundation for Basic Research [12-03-00816]; Siberian Branch of the Russian Academy of Sciences (SB RAS) [30, 24.29, 24.32]; SB RAS through a Taiwan-SB-RAS joint project
Место публикации : Int. J. Mol. Sci. - 2014. - Vol. 15, Is. 10. - P.17838-17851. - ISSN 1422-0067, DOI 10.3390/ijms151017838
Примечания : Cited References: 21. - This work was partially supported by the Russian Foundation for Basic Research (project No. 12-03-00816), and by the Siberian Branch of the Russian Academy of Sciences (SB RAS) through Grants Nos. 30, 24.29, 24.32, and by SB RAS through a Taiwan-SB-RAS joint project.
Предметные рубрики: FRANK CONSTANTS
INTERFACE
ALIGNMENT
DISCLINATIONS
STABILITY
COATINGS
DIRECTOR
Ключевые слова (''Своб.индексиров.''): liquid crystal--polycarbonate--domain structure--electric field--magnetic field
Аннотация: Using electro- and magneto-optical techniques, we investigated orientational transitions in the ensembles of domains in a nematic liquid crystal on the polycarbonate film surface under the conditions of competing surface forces that favor radial and uniform planar alignment of nematic molecules. Having analyzed field dependences of the intensity of light passed through a sample, we established the threshold character of the orientational effects, plotted the calculated intensity versus magnetic coherence length, and compared the latter with the equilibrium length that characterizes the balance of forces on the polymer surface.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Popov Z. I., Gavryushkin P. N., Ovchinnikov S. G., Fedorov A. S.
Заглавие : First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures
Коллективы : Russian Science Foundation [14-17-00601], Russian Federation under Ministry of Education and Science [MD-500.2013.5, 14.B25.31.0032], Leading Science School program [NSh-2886.2014.2]
Место публикации : Russ. Geol. Geophys.: Elsevier Science, 2015. - Vol. 56, Is. 1-2. - P.164-171. - ISSN 1068, DOI 10.1016/j.rgg.2015.01.010. - ISSN 1878030X(eISSN)
Примечания : Cited References:50. - The study was supported by the Russian Science Foundation (grant no. 14-17-00601) and a grant for young scientists from the President of the Russian Federation (MD-500.2013.5) under a project of the Ministry of Education and Science (no. 14.B25.31.0032). The work of S.G. Ovchinnikov and Z.I. Popov was also supported by the Leading Science School program (no. NSh-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
Fe-C SYSTEM
AB-INITIO
OF-STATE
CARBON
MANTLE
Ключевые слова (''Своб.индексиров.''): iron carbide--earth's core--first-principles calculations--density--bulk--modulus--magnetic moment
Аннотация: Recent experimental studies have demonstrated that Fe3C is more stable than Fe7C3 under PT-conditions of the Earth's core. Theoretical calculations at 0 K, in turn, show the possible stability of Fe2C at the core pressures. Therefore, a theoretical modeling of iron carbides at 100 GPa, Fe2C loses its magnetic moment. Assuming carbon to be the only light element in the system, the first-principles calculations yield 2.7-2.9 and 2.0-2.2 wt.% C at the boundary of the inner core at 5000 and 7000 K, respectively.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Morozov E. V., Trukhan S. N., Larichev Y. V., Subramani V., Gabrienko A. A., Kazarian S. G., Martyanov O. N.
Заглавие : In-situ studies of crude oil stability and direct visualization of asphaltenes aggregation processes via some spectroscopy techniques
Коллективы : National Meeting of the American-Chemical-Society (ACS)
Место публикации : Abstr. Pap. Am. Chem. Soc.: American Chemical Society, 2014. - Vol. 248. - P.531-ENFL. - ISSN 0065-7727
Примечания : Cited References:0
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Semenov A. P., Semenova I. A., Churilov G. N.
Заглавие : Stability of the C-C covalent bonds in fullerenes in the solid body-vapor structure during the thermodynamic action by a quasi-pulsed electron beam
Коллективы : Russian Foundation for Basic Research [12-08-98000-r_sibir'_a], program of basic research of the Siberian Branch, Russian Academy of Sciences [II.9.3.1]
Место публикации : Tech. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 60, Is. 4. - P.610-613. - ISSN 1063, DOI 10.1134/S1063784215040258. - ISSN 10906525(eISSN)
Примечания : Cited References:12. - This work was supported by the Russian Foundation for Basic Research (project no. 12-08-98000-r_sibir'_a) and the program of basic research of the Siberian Branch, Russian Academy of Sciences (project no. II.9.3.1).
Предметные рубрики: FILMS
Аннотация: The explosive evaporation of a fullerene mixture in a vacuum of ∼10−2 Pa during the contraction of a 1-kW hollow electron beam into a spot on a substrate in a time of 0.1–1 s is considered. A comparative analysis of the Raman spectra and the absorption electron spectra of a starting fullerene mixture powder and the vapor condensates shows that the evaporation of C60 and C70 fullerenes proceeds without breaking C–C covalent bonds.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavryushkin P. N., Popov Z. I., Litasov K. D., Gavryushkin A.
Заглавие : Unbiased crystal structure prediction of NiSi under high pressure
Место публикации : J. Appl. Crystallogr.: Wiley-Blackwell, 2015. - Vol. 48, No. 3. - P.906-908. - ISSN 0021, DOI 10.1107/S1600576715005488. - ISSN 16005767(eISSN)
Примечания : Cited References:29. - We thank the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources. The research was financially supported by the Russian Science Foundation (grant No. 14-17-00601) and performed under the program of the Ministry of Education and Science of Russia (project No. 14.B25.31.0032). The work of ZIP is supported by the Leading Science School program (No. NS-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
PHASE-TRANSITIONS
STABILITY
EQUATIONS
STATE
Ключевые слова (''Своб.индексиров.''): earth's core--pressure--ab initio calculations--fesi--nisi--cosi--mnsi--isomorphism
Аннотация: On the basis of an unbiased structure prediction, it is shown that the stable form of NiSi under pressures of 100 and 200 GPa is the Pmmn structure. Furthermore, a new stable phase has been discovered: the deformed tetragonal CsCl-type structure with a = 2.174 Å and c = 2.69 Å at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn structure below 213 GPa, the tetragonal CsCl type in the range 213–522 GPa, and cubic CsCl higher than 522 GPa. As the CsCl-type structure is considered as the model structure of the FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe–Ni isomorphic miscibility in FeSi.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kablov E. N., Ospennikova O. G., Bayukov O. A., Pletnev O. N., Rezchikova I. I., Valeev R. A., Korolev D. V., Kunitsyna E. I., Piskorskii V. P., Morgunov R. B.
Заглавие : Effect of stoichiometry of Fe and Co on the temperature stability of the magnetic anisotropy in Pr-Dy-Fe-Co-B alloys
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 57, Is. 7. - P.1362-1365. - ISSN 1063, DOI 10.1134/S1063783415070161. - ISSN 10906460(eISSN)
Примечания : Cited References:14
Предметные рубрики: R2FE14B
FIELDS
Аннотация: An increase in the cobalt concentration in Pr-Dy-Fe-Co-B alloys leads to the substitution of Co atoms for Fe atoms in the atomic positions, which are the nearest neighbors with the rare-earth metal atoms, and to the formation of a significant number of boron-rich phases. At the highest (limiting) cobalt concentrations, boron can be substituted for the transition metals. As a result, the exchange interaction between magnetic sublattices of the rare-earth and transition metals is weakened. In turn, this leads to a decrease in the contribution from the rare-earth ions to the magnetic anisotropy, the temperature stability of which increases.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhu J., Xia, Zhiguo, Zhang Y., Molokeev M. S., Liu Q.
Заглавие : Structural phase transitions and photoluminescence properties of Eu3+ doped Ca(2-x)BaxLaNbO6 phosphors
Место публикации : Dalton Trans.: Royal Society of Chemistry, 2015. - Vol. 44, Is. 42. - P.18536-18543. - ISSN 1477-9226, DOI 10.1039/c5dt03430b
Примечания : Cited References: 27. - The present work was supported by the National Natural Science Foundation of China (Grant No. 51272027, 51472028 and 51272242), Natural Science Foundations of Beijing (2132050), the Program for New Century Excellent Talents in the University of the Ministry of Education of China (NCET-12-0950), Beijing Nova Program (Z131103000413047), Beijing Youth Excellent Talent Program (YETP0635), and the Funds of the State Key Laboratory of New Ceramics and Fine Processing, Tsinghua University (KF201306)
Предметные рубрики: Double-perovskite
Luminescence properties
Thermal-stability
Crystal-chemistry
Red phosphors
White LEDs
Symmetry
Band
Ta
Ln
Аннотация: Crystal structures of the series of double perovskites Ca(2-x)BaxLaNbO6:Eu3+ phosphors have been examined by powder X-ray diffraction and Rietveld refinements. Ca2LaNbO6 has a monoclinic (P21/n) and Ba2LaNbO6 has a monoclinic (C2/m) structure. The structural phases of Ca(2-x)BaxLaNbO6:Eu3+ samples are divided into three sections depending on different Ca/Ba ratios: (1) monoclinic phase (P21/n) as Ca2LaNbO6 in the range of x = 0-0.1, (2) mixed phases containing Ca2LaNbO6 and Ba2LaNbO6 between 0.15 and 1.2, and (3) monoclinic phase (C2/m) as Ba2LaNbO6 for x = 1.4-2. Eu3+ ions act as the structural probes to study the structural phase transitions, and the evolution of the photoluminescence properties and thermal stability behaviours has been also comparatively investigated depending on different structural symmetries from Ca2LaNbO6 to Ba2LaNbO6 phase. The strong red emission from 5D0-7F2 peaking at 618 nm can be found in Ca2LaNbO6:Eu3+ phosphors, which is attributed to the low crystal field effect of the activator ions located in the highly distorted [Lao8] polyhedra sites. The composition-optimized phosphors can find applications in white light emitting diodes (LEDs).
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva Yu. V., Palyanov Y .N., Sokol A. G., Borzdov Y. M., Bayukov O. A.
Заглавие : Wüstite stability in the presence of a CO2-fluid and a carbonate-silicate melt: Implications for the graphite/diamond formation and generation of Fe-rich mantle metasomatic agents
Место публикации : Lithos: Elsevier, 2016. - Vol. 244. - P.20-29. - ISSN 00244937 (ISSN), DOI 10.1016/j.lithos.2015.12.001
Примечания : Cited References: 68. - This work was supported by the Russian Science Foundation under grant no. 14-27-00054. The authors thank A. Moskalev for his assistance in the work preparation, A. Khokhryakov for useful suggestions throughout the study, and S. Ovchinnikov for his assistance in implementation of Mössbauer spectroscopy measurements. The authors thank editor M. Scambelluri, and two anonymous reviewers for their useful comments, which helped to profoundly improve the manuscript.
Предметные рубрики: EARTHS LOWER MANTLE
FERRIC IRON CONTENT
DIAMOND FORMATION
MINERAL INCLUSIONS
NATURAL DIAMOND
OXIDATION-STATE
DEEP MANTLECRUST
LITHOSPHERIC MANTLE
OXYGEN FUGACITY
OCEANIC-CRUST
Ключевые слова (''Своб.индексиров.''): wustite--co2-fluid--carbonate-silicate melt--decarbonation--graphite formation--hpht experiment
Аннотация: Experimental simulation of the interaction of wüstite with a CO2-rich fluid and a carbonate-silicate melt was performed using a multianvil high-pressure split-sphere apparatus in the FeO-MgO-CaO-SiO2-Al2O3-CO2 system at a pressure of 6.3GPa and temperatures in the range of 1150°C-1650°C and with run time of 20h. At relatively low temperatures, decarbonation reactions occur in the system to form iron-rich garnet (Alm75Prp17Grs8), magnesiowüstite (Mg#≤0.13), and CO2-rich fluid. Under these conditions, magnesiowüstite was found to be capable of partial reducing CO2 to C0 that leads to the formation of Fe3+-bearing magnesiowüstite, crystallization of magnetite and metastable graphite, and initial growth of diamond seeds. At T≥1450°C, an iron-rich carbonate-silicate melt (FeO~56wt.%, SiO2~12wt.%) forms in the system. Interaction between (Fe,Mg)O, SiO2, fluid and melt leads to oxidation of magnesiowüstite and crystallization of fayalite-magnetite spinel solid solution (1450°C) as well as to complete dissolution of magnesiowüstite in the carbonate-silicate melt (1550°C-1650°C). In the presence of both carbonate-silicate melt and CO2-rich fluid, dissolution (oxidation) of diamond and metastable graphite was found to occur. The study results demonstrate that under pressures of the lithospheric mantle in the presence of a CO2-rich fluid, wüstite/magnesiowüstite is stable only at relatively low temperatures when it is in the absolute excess relative to CO2-rich fluid. In this case, the redox reactions, which produce metastable graphite and diamond with concomitant partial oxidation of wüstite to magnetite, occur. Wüstite is unstable under high concentrations of a CO2-rich fluid as well as in the presence of a carbonate-silicate melt: it is either completely oxidized or dissolves in the melt or fluid phase, leading to the formation of Fe2+- and Fe3+-enriched carbonate-silicate melts, which are potential metasomatic agents in the lithospheric mantle. © 2015 Elsevier B.V.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Rashchenko, Sergey V., Likhacheva A. Y., Goryainov S. V., Krylov A. S., Litasov, Konstantin D.
Заглавие : In situ spectroscopic study of water intercalation into talc: New features of 10 Å phase formation
Коллективы : Russian Foundation for Basic Research [13-05-00185, 14-05-00616]; Russian Ministry of Education and Science [14.B25.31.0032]; Russian Science Foundation [14-13-00834]
Место публикации : Am. Miner. - 2016. - Vol. 100, Is. 1-2. - P.431-436. - ISSN 0003-004X, DOI 10.2138/am-2016-5356. - ISSN 1945-3027(eISSN)
Примечания : Cited References:32. - This research was supported by Russian Foundation for Basic Research [grants 13-05-00185 and 14-05-00616]. A partial support from Russian Ministry of Education and Science [grant 14.B25.31.0032] and Russian Science Foundation [grant 14-13-00834] is acknowledged. We also acknowledge Mark D. Welch and an anonymous reviewer for a helpful revision of the manuscript.
Предметные рубрики: SYSTEM MgO-SiO2-H2O
SUBDUCTION ZONES
10-ANGSTROM PHASE
HIGH-PRESSURES
H2O CONTENT
HP-HT
MANTLE
STABILITY
TEMPERATURES
GPA
Ключевые слова (''Своб.индексиров.''): 10 angstrom phase--talc--water transport--subduction
Аннотация: The synthesis of 10 angstrom phase via the reaction of talc plus water at 8 GPa and 500 degrees C was studied by in situ Raman spectroscopy using a diamond-anvil cell. The initial fast (2 h) incorporation of interlayer H2O molecules into the talc structure is traced by gradual growth of new OH stretching bands at 3592 and 3621 cm(-1) and the shift of several framework bands. Further monitoring at HP-HT conditions over 7 h reveals gradual weakening of the 3592 cm(-1) band, which can probably be related to the onset of the formation of "long-run" 10 angstrom phase through the appearance of silanol groups following the model proposed by Pawley et al. (2010), influencing the interlayer hydrogen bonding.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Val'kov V. V., Dzebisashvili D. M., Korovushkin M. M., Barabanov A. F.
Заглавие : Stability of the superconducting dx2-y2 phase in high-Tc superconductors with respect to the intersite coulomb repulsion of holes at oxygen
Коллективы : Russian Foundation for Basic Research [16-02-00073, 16-02-00304]; Dynasty Foundation; Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools [SP-1361.2015.1]
Место публикации : JETP Letters. - 2016. - Vol. 103, Is. 6. - P.385-389. - ISSN 0021-3640, DOI 10.1134/S0021364016060114. - ISSN 1090-6487(eISSN)
Примечания : Cited References:28. - This work was supported by the Russian Foundation for Basic Research, project nos. 16-02-00073 and 16-02-00304. The work of D.D.M. and M.M.K. was supported by the Dynasty Foundation and the work of M.M.K. was also supported by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project no. SP-1361.2015.1).
Предметные рубрики: Hubbard-model
Spin polaron
Density
Аннотация: It has been shown that, because of the two-orbital character of the subsystem of holes located at oxygen sites and the spatial separation of this subsystem from that of spins at copper ions, the superconducting phase in high-Tc superconductors is stable with respect to the strong Coulomb repulsion of holes located at nearestneighbor oxygen sites if the order parameter has the dx2−y2 symmetry. This effect is due to the symmetry characteristics of the Coulomb potential, owing to which the equation determining the Cooper pairing in the dx2−y2 channel does not include this potential.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Xia Y. F., Liu Y. G., Huang Z. H., Fang M. H., Molokeev M. S., Mei L. F.
Заглавие : Ca6La4(SiO4)2(PO4)4O2:Eu2+: a novel apatite green-emitting phosphor for near-ultraviolet excited w-LEDs
Место публикации : J. Mater. Chem. C: Royal Society of Chemistry, 2016. - Vol. 4, Is. 21. - P.4675-4683. - ISSN 2050-7526, DOI 10.1039/c6tc01418f. - ISSN 2050-7534(eISSN)
Примечания : Cited References:37. - This study was sponsored by the National Natural Science Foundation of China (Grant No. 51472223), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-12-0951) and the Fundamental Research Funds for the Central Universities (Grant No. 2652015020 and Grant No. 2652015008).
Предметные рубрики: SOLID-SOLUTION PHOSPHORS
PULSED-LASER DEPOSITION
HIGH THERMAL-STABILITY
WHITE-LIGHT
LUMINESCENCE PROPERTIES
ENERGY-TRANSFER
SINGLE-PHASE
CRYSTAL-STRUCTURE
RED LUMINESCENCE
EPITAXIAL-GROWTH
Аннотация: A novel apatite phosphor Ca6La4(SiO4)2(PO4)4O2:Eu2+ was prepared by conventional high-temperature solid-state reaction. Phase purity was examined by XRD and XPS analysis. The crystal structure information, such as space group, cell parameters and atomic coordinates, were refined by the Rietveld method, revealing that Eu2+ occupied the sites of Ca2+ ions. Moreover, low-temperature experiments, including low-temperature PL spectra and low-temperature decay curve, were used to prove the existence of two luminescence centers in Ca6La4(SiO4)2(PO4)4O2:Eu2+. With the increase in doping concentration of Eu2+, the emission wavelength shows a red shift from 498 nm to 510 nm, which is mainly caused by the increase in crystal-field splitting by Eu2+. The optimized concentration of Eu2+ was confirmed to be 0.01, the Rc was calculated to be 20.09 Å and the energy transfer between Eu2+ was demonstrated to be by exchange interaction. Moreover, good thermal stability has been proved by a temperature-dependence experiment; it shows that the phosphor can maintain 55% of emitting intensity at 150 °C compared to that at room temperature. Finally, the Ca6La4(SiO4)2(PO4)4O2:Eu2+ phosphor was fabricated with commercial red (CaAlSiN3:Eu2+) and blue (BAM:Eu2+) phosphor coating on a n-UV chip. This proves that this green phosphor has the potential to be used in a w-LED lamp.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Fedorov D. A., Kuzubov A. A., Avramov P. V., Nishimura Y., Irle S., Witek H. A.
Заглавие : Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability
Разночтения заглавия :авие SCOPUS: Relative isomer abundance of fullerenes and carbon nanotubes correlates with kinetic stability
Место публикации : Phys. Rev. Lett.: AMER PHYSICAL SOC, 2011. - Vol. 107, Is. 17. - Ст.175506. - ISSN 0031-9007, DOI 10.1103/PhysRevLett.107.175506
Примечания : Cited References: 29. - S. I, P. V. A, and A. S. F gratefully acknowledge generous hospitality during their visits to Krasnoyarsk (S. I) and Fukui Institute for Fundamental Chemistry in Kyoto and Nagoya University (P. V. A and A. S. F) under support of the joint JSPS-RFBR travel grant 09-02-92107. This work was partially supported by National Science Council (grants NSC96-2113-M009-022-MY3 and NSC96-2113-M009-011-MY3) and Ministry of Education of Taiwan (MOE-ATU project), as well as by the JAEA Research fellowship (P. V. A). We thank the Institute of Computer Modeling (Siberian Division of RAS) and the Joint Supercomputer Center RAS for opportunity to use cluster computers for performing all calculations.
Предметные рубрики: CHEMICAL MOLECULAR-DYNAMICS
C-60
BUCKMINSTERFULLERENE
MECHANISM
ROAD
Ключевые слова (''Своб.индексиров.''): carbon nanostructures--kinetic factors--kinetic stability--thermal vibration--carbon nanotubes--fullerenes--isomers--kinetics
Аннотация: A methodology to evaluate the kinetic stability of carbon nanostructures is presented based on the assumption of the independent and random nature of thermal vibrations. The kinetic stability is directly correlated to the cleavage probability for the weakest bond of a given nanostructure. The application of the presented method to fullerenes and carbon nanotubes yields clear correlation to their experimentally observed relative isomer abundances. The general and simple formulation of the method ensures its applicability to other nanostructures for which formation is controlled by kinetic factors.
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