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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I., Kuzubov A. A., Fedorov A. S.
Заглавие : Ab initio and empirical modeling of lithium atoms penetration into silicon
Место публикации : Comput. Mater. Sci.: Elsevier, 2015. - Vol. 109. - P.76-83. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.06.024
Примечания : Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas.
Предметные рубрики: LONG CYCLE LIFE
CORE-LEVEL SPECTROSCOPY
CARBON-COATED SILICON
AUGMENTED-WAVE METHOD
ION BATTERIES
MOLECULAR-DYNAMICS
INTERATOMIC POTENTIALS
ELECTRONIC-STRUCTURE
CRYSTALLINE SILICON
SI(100)2X1 SURFACE
Ключевые слова (''Своб.индексиров.''): li-ion batteries--silicon--surface diffusion--li diffusion--density functional theory--molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.
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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S., Burkov S. I., Samkov A. V., Kholov A., Khafizov S.Kh., Shabanova L. A., Klevtsov P. V.
Заглавие : Acoustooptic and elastic properties of NaBi(WO4)2 and LiBi(MoO4)2crystals
Коллективы : Красноярский государственный университет
Место публикации : Russ. Ultrason./ изд. орг. . - 1988. - Vol. 18, Is. 3. - P.168-171. - ISSN 0048-8828
Ключевые слова (''Своб.индексиров.''): acoustooptical devices--materials--elasticity--lithium compounds--sodium compounds--acoustooptic properties--bulk acoustic waves--elastic properties--crystals
Аннотация: In recent years interest has been shown in crystals with the scheelite structure (point symmetry group 4/m) as promising materials for acoustooptic devices. However, nearly all the work done so far has been on the NaBi(MoO4)2 and PbMoO4 crystals. In this paper the authors give the results of a study of the elastic and acoustooptic properties of NaBi(WO4)2 and LiBi(MoO4)2 crystals from a series of isomorphic compounds with the scheelite structure carried out in order to determine the extent of the changes in the elastic and acoustooptic properties of this series of crystals when the structural elements are changed.
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3.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S., Ivanov Y. N., Schafer A. D.
Заглавие : Spectroscopic investigation of phase transitions in CsLiMoO//4 crystals.
Коллективы : European Meeting on Ferroelectricity
Место публикации : European Meeting on Ferroelectricity (5 ; 1983 ; Sept. ; 26-30 ; Malaga, Sp). Ferroelectrics. - 1983. - Vol. 55, Is. 1. - P.671-674. - ISSN 0015-0193
Ключевые слова (''Своб.индексиров.''): crystals - structure--magnetic resonance--spectroscopy, raman--cesium lithium molybdate--phase transitions--ferroelectric materials
Аннотация: Raman and NMR spectra in cubic and two distorted phases of CsLiMoO//4 have been studied. Phase transitions in the crystal are shown to belong to order-disorder type.
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4.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S.
Заглавие : Structural aspects of phase transitions in crystals
Коллективы : European Meeting on Ferroelectricity
Место публикации : European Meeting on Ferroelectricity (5 ; 1983 ; Sept. ; 26-30 ; Malaga, Sp). Ferroelectrics. - 1983. - Vol. 53, Is. 1. - P.153-154. - ISSN 0015-0193, DOI 10.1080/00150198408245044
Ключевые слова (''Своб.индексиров.''): ferroelectric materials--lithium compounds - x-ray analysis--phase transitions--crystals
Аннотация: Modern X-ray methods obtain in a short time the complete set of structural amplitudes and solve a crystal structure at constant temperatures (or pressures) on both sides of phase transition. A review of structure investigations with the crystals having the common formula Me prime Me double prime BX//4 (Me prime , Me double prime equals Li, Na, K, Rb, Cs, NH//4 and H; BX//4**2** plus equals SO//4, SeO//4, BeF//4, ZnCl//4) is presented.
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5.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Alekseev K. N., Ponomarev A. V.
Заглавие : Optical chaos in nonlinear photonic crystals
Место публикации : JETP Letters. - 2002. - Vol. 75, Is. 4. - P.174-178. - ISSN 0021-3640, DOI 10.1134/1.1475717
Примечания : Cited References: 34
Предметные рубрики: POLED LITHIUM-NIOBATE
3RD-HARMONIC GENERATION
WAVE-GUIDES
SUPERLATTICES
CHI((2))
Аннотация: We examine the spatial evolution of lightwaves in a nonlinear photonic crystal with a quadratic nonlinearity, when a second harmonic and a sum-frequency generation are simultaneously quasi-phase-matched. We find the conditions for a transition to Hamiltonian chaos for different amplitudes of lightwaves at the crystal boundary. (C) 2002 MAIK "Nauka/ Interperiodica".
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6.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Aleksandrov K. S., Turchin P. P., Sorokin B. P., Karpovich A. A., Nefedov V. A.
Заглавие : Bulk acoustic waves propagation in Li2B4O7 piezoelectric crystals under the static uniaxial mechanical pressure
Коллективы : Annual frequency control symposium
Место публикации : Proceedings of the Annual IEEE International Frequency Control Symposium/ Annual frequency control symposium (54 ; 2000 ; Jun. ; 7-9 ; Kansas, MO). - 2000. - P.214-217. - ISBN 01616404
Примечания : Cited References: 8
Ключевые слова (''Своб.индексиров.''): acoustic wave transmission--acoustic wave velocity--elasticity--lithium compounds--mathematical models--permittivity--piezoelectricity--pressure effects--single crystals--electromechanical constants--piezoelectric crystal--piezoelectric materials
Аннотация: The influence of uniaxial mechanical stresses on bulk acoustic waves velocity in piezoelectric crystals Li2B4O7 has been investigated. Electromechanical constants have determined.
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7.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Burkova S. I., Zolotova O. P., Sorokin B. P., Aleksandrov K. S.
Заглавие : Effect of external electrical field on characteristics of a Lamb wave in a piezoelectric plate
Место публикации : Acoust. Phys. - 2010. - Vol. 56, Is. 5. - P.644-650. - ISSN 1063-7710, DOI 10.1134/S1063771010050088
Примечания : Cited References: 11. - The work is supported within the Russian Federation Program for Supporting Scientific Schools, grant no. NSh-1011.2008.2.
Предметные рубрики: ACOUSTIC-WAVES
LITHIUM-NIOBATE
Аннотация: The influence of a homogeneous electrical field E on the characteristics and propagation conditions of the Lamb wave in a piezoelectric crystalline plate is considered on the basis of the theory of acoustic wave propagation in piezocrystals under the effect of an external electrical field.
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8.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Avramov P. V., Ovchinnikov S. G., Varganov S. A., Tomilin F. N.
Заглавие : Electronic and atomic structures of the isomers of endohedral and exohedral fullerene complexes with two lithium atoms
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2001. - Vol. 43, Is. 9. - P1794-1799. - ISSN 1063-7834, DOI 10.1134/1.1402242
Примечания : Cited References: 21
Предметные рубрики: VIBRATION-ROTATION BANDS
INFRARED ROTATION
C-60
BUCKMINSTERFULLERENE
ION
Аннотация: The electronic structures of all the possible isomers of endohedral and exohedral C(60) fullerene complexes with two lithium atoms are theoretically investigated. It is found that the electronic structures of these compounds are characterized by an impurity filled-level state determining the band gap. The location of the impurity state and, correspondingly, the band gap of the exohedral fullerene complexes depend on the coordination mode and the distance between the alkali metal ions. A similar dependence is observed for the total energy of the exohedral fullerene complex under investigation. (C) 2001 MAIK "Nauka/ Interperiodica".
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9.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S., ANISTRATOV A. T., Melnikova S. V., Klevtsov P. V., Kruglik A. I., Voronov V. N.
Заглавие : Ferroelectricity in caesium lithium molybdate CsLiMoO4 and related crystals CsLiWO4 and RbLiMoO4
Коллективы : International meeting on ferroelectricity
Место публикации : International meeting on ferroelectricity (5 ; 1981 ; 17-21 Aug. ; Universal Park, USA). Ferroelectrics. - 1981. - Vol. 36, Is. 1. - P.399-402. - ISSN 0015-0193, DOI 10.1080/00150198108218138
Ключевые слова (''Своб.индексиров.''): cesium compounds--rubidium compounds--cesium lithium molybdate--cesium lithium tungstate--phase transitions--rubidium lithium molybdate--ferroelectric materials
Аннотация: Successive ferroelectric phase transitions were discovered in CsLiMoO//4, CsLiWO//4 and RbLiMoO//4 single crystals. Strong elastic and no dielectric anomalies were found with temperature lowering in the initial cubic phases. The phase transitions are qualitatively described as pseudoproper ferroelectric ones.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N., Molokeev M. S.
Заглавие : Bridging behaviour of the 2-thiobarbiturate anion in its complexes with LiI and NaI
Место публикации : Acta Crystallographica Section C Crystal Structure Communications. - 2013. - Vol. 69, Pt. 7. - P.704-708. - ISSN 0108-2701, DOI 10.1107/S0108270113014078
Ключевые слова (''Своб.индексиров.''): 2-thiobarbituric acid--coordinated water--dihydrates--edge sharing--hydrogen bonding interactions--three-dimensional networks--atoms--complex networks--hydrogen bonds--ligands--negative ions--positive ions--three dimensional--lithium
Аннотация: The structures of the LiI and NaI salts of 2-thiobarbituric acid (2-sulfanylidene-1-3-diazinane-4,6-dione, H 2TBA) have been studied. μ-Aqua-octaaquabis(μ-2- thiobarbiturato-κ2 O:O′)bis(2-thiobarbiturato-κO) tetralithium(I) dihydrate, [Li4(C4H3N 2O2S)4(H2O)9]·2H 2O, (I), crystallizes with four symmetry-independent four-coordinated LiI cations and four independent HTBA- anions. The structure contains two structurally non-equivalent LiI cations and two non-equivalent HTBA- anions (bridging and terminal). Eight of the coordinated water ligands are terminal and the ninth acts as a bridge between LiI cations. Discrete [Li4(HTBA)4(H2O)9] ·2H2O complexes form two-dimensional layers. Neighbouring layers are connected via hydrogen-bonding interactions, resulting in a three-dimensional network. Poly[μ2-aqua-tetraaqua(μ4-2- thiobarbiturato-κ4 O:O:S:S)(μ2-thiobarbiturato- κ2 O:S)disodium(I)], [Na2(C4H 3N2O2S)2(H2O) 5] n , (II), crystallizes with six-coordinated NaI cations. The octahedra are pairwise connected through edge-sharing by a water O atom and an O atom from the μ4-HTBA- ligand, and these pairs are further top-shared by the S atoms to form continuous chains along the a direction. Two independent HTBA- ligands integrate the chains to give a three-dimensional network. © 2013 International Union of Crystallography.
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