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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - 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. . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
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
Кл.слова (ненормированные):
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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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
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Acoustooptic and elastic properties of NaBi(WO4)2 and LiBi(MoO4)2crystals / K. S. Aleksandrov [et al.] // Russ. Ultrason. - 1988. - Vol. 18, Is. 3. - P. 168-171 . - ISSN 0048-8828
Кл.слова (ненормированные):
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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Держатели документа:
USSR Acad of Sciences, Russian Federation

Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Burkov, S. I.; Samkov, A. V.; Kholov, A.; Khafizov, S.Kh.; Shabanova, L. A.; Klevtsov, P. V.; Красноярский государственный университет
}
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Golovnev, N.
Bridging behaviour of the 2-thiobarbiturate anion in its complexes with LiI and NaI / N. Golovnev, M. Molokeev // Acta Crystallographica Section C Crystal Structure Communications. - 2013. - Vol. 69, Pt. 7. - P. 704-708, DOI 10.1107/S0108270113014078 . - ISSN 0108-2701
Кл.слова (ненормированные):
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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Держатели документа:
Siberian State Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич
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Bulk acoustic waves propagation in Li2B4O7 piezoelectric crystals under the static uniaxial mechanical pressure / K. S. Aleksandrov [et al.] // Proceedings of the Annual IEEE International Frequency Control Symposium / Annual frequency control symposium (54 ; 2000 ; Jun. ; 7-9 ; Kansas, MO). - 2000. - P. 214-217. - Cited References: 8 . - ISBN 01616404
Кл.слова (ненормированные):
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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Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Turchin, P. P.; Sorokin, B. P.; Karpovich, A. A.; Nefedov, V. A.; Annual frequency control symposium(54 ; 2000 ; Jun. ; 7-9 ; Kansas, MO)
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    Effect of external electrical field on characteristics of a Lamb wave in a piezoelectric plate / S. I. Burkova [et al.] // Acoust. Phys. - 2010. - Vol. 56, Is. 5. - P. 644-650, DOI 10.1134/S1063771010050088. - Cited References: 11. - The work is supported within the Russian Federation Program for Supporting Scientific Schools, grant no. NSh-1011.2008.2. . - ISSN 1063-7710
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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Публикация на русском языке Влияние внешнего электрического поля на характеристики волны Лэмба в пьезоэлектрической пластине [Текст] / C. И. Бурков [и др.] // Акуст. журн. - 2010. - Т. 56 № 5. - С. 606-612

Держатели документа:
[Burkova, S. I.
Zolotova, O. P.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, B. P.] Technol Inst Superhard & New Carbon Mat, Troitsk 142190, Moscow Oblast, Russia
[Aleksandrov, K. S.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Burkova, S. I.; Zolotova, O. P.; Sorokin, B. P.; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
}
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Electronic and atomic structures of the isomers of endohedral and exohedral fullerene complexes with two lithium atoms / A. A. Kuzubov [et al.] // Phys. Solid State. - 2001. - Vol. 43, Is. 9. - P. 1794-1799, DOI 10.1134/1.1402242. - Cited References: 21 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
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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Держатели документа:
Krasnoyarsk State Tech Univ, Krasnoyarsk, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
ИХХТ СО РАН

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Varganov, S. A.; Tomilin, F. N.; Томилин, Феликс Николаевич
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Ferroelectricity in caesium lithium molybdate CsLiMoO4 and related crystals CsLiWO4 and RbLiMoO4 / K. S. Aleksandrov [и др.] // Ferroelectrics. - 1981. - Vol. 36, Is. 1. - P. 399-402, DOI 10.1080/00150198108218138 . - ISSN 0015-0193
Кл.слова (ненормированные):
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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Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; ANISTRATOV, A. T.; Melnikova, S. V.; Мельникова, Светлана Владимировна; Klevtsov, P. V.; Kruglik, A. I.; Voronov, V. N.; Воронов, Владимир Николаевич; International meeting on ferroelectricity(5 ; 1981 ; 17-21 Aug. ; Universal Park, USA)
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High-capacity electrode material BC3 for lithium batteries proposed by ab initio simulations / A. A. Kuzubov [et al.] // Phys. Rev. B. - 2012. - Vol. 85, Is. 19. - Ст. 195415, DOI 10.1103/PhysRevB.85.195415. - Cited References: 22. - We thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Russia), the Joint Supercomputer Center of the Russian Academy of Sciences, the supercomputer center of the Institute of Space and Information Technologies of the Siberian Federal University, and the supercomputer center of the Moscow State University (SKIF-MGU) for providing an opportunity to use their computers for performing all calculations. The work was supported by Russian Foundation for Basic Research Grant No. 12-02-00640-a and federal program Grant No. 1.3.2, "Scientific and pedagogical specialists in innovation Russia 2009-2013." . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
TRANSITION
   GRAPHITE
   POINTS
   CARBON
Аннотация: The absorption energy and diffusion rates of lithium atoms inside graphitelike boron carbide (BC3) crystal are investigated by the ab initio pseudopotential density-functionalmethod using generalized gradient approximation. It is shown that lithium may effectively intercalate this structure with the maximum lithium concentration corresponding to Li2BC3 stoichiometry, which is threefold in comparison to lithium in graphite. The potential barrier values for lithium diffusion both at low and maximum concentration are about 0.19 eV, so lithium atoms inside the BC3 structure can move easily. These findings suggest that boron carbide looks like a good candidate as an anode material in lithium ion batteries.

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Держатели документа:
[Kuzubov, Alexander A.
Eliseeva, Natalya S.
Tomilin, Felix N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Fedorov, Aleksandr S.
Eliseeva, Natalya S.
Tomilin, Felix N.
Avramov, Pavel V.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.
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Investigation of structural and physical properties of cesium-lithium double sulfate / K. S. Aleksandrov [и др.] // Sov. Phys. Solid State. - 1980. - Vol. 22, Is. 12. - P. 2150-2152 ; Phys. Solid State . - ISSN 0584-5807
Кл.слова (ненормированные):
LITHIUM COMPOUNDS -- FERROELASTICITY -- PHASE TRANSITIONS -- CESIUM COMPOUNDS
Аннотация: A study was made of the temperature dependences of the integrated intensities of the 006 and 021 x-ray reflections, deviation of the angle gamma from 90 degree , NMR of **7Li, specific heat c//p, thermal expansion, and permittivity. Moreover, the effects of hydrostatic pressure on the phase transition were studied. It was definitely established that a ferroelastic phase transition of the second kind occurs at 202. 07 degree K and this transition does not alter the number of atoms in a unit cell.

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Доп.точки доступа:
Aleksandrov, K. S.; Zherebtsova, L. I.; Iskornev, I. M.; Kruglik, A. I.; Rozanov, O. V.; Flerov, I. N.

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10.

Investigation of the reconstructive phase transition between metastable (alpha) and stable (beta) modifications of the NH4LiSO4 crystal / S. V. Mel'nikova [et al.] // Phys. Solid State. - 2003. - Vol. 45, Is. 8. - P. 1572-1578, DOI 10.1134/1.1602898. - Cited References: 13 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
AMMONIUM LITHIUM-SULFATE
LINH4SO4
TEMPERATURE
Аннотация: Crystals of ammonium lithium sulfate NH4LiSO4 in alpha and beta modifications are studied, and conditions of their nucleation and growth are determined. The alpha modification of NH4LiSO4 and alpha--beta phase transitions are investigated using polarized light microscopy, x-ray diffraction, and differential scanning calorimetry in the temperature range 80-530 K. It is found that, depending on the conditions of growth and storage, there exist two temperature ranges (T(alpha--beta)approximate to340-350 and approximate to440-450 K) in which the crystals can undergo an alpha--beta reconstructive phase transition. The enthalpy of this transformation depends on the symmetry of the final phase. In the former case (340-350 K), the reconstructive phase transition leads to rapid destruction of the sample. In the latter case (440-450 K), the crystal structure undergoes a slow transformation (recrystallization) without noticeable distortions. The results obtained indicate that no structural phase transition occurs in the alpha modification of NH4LiSO4 at 250 K. (C) 2003 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Kartashev, A. V.; Карташев, Андрей Васильевич; Grankina, V. A.; Flerov, I. N.; Флёров, Игорь Николаевич
}
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