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1.
Инвентарный номер: нет.
   
   S 12

    Sadovnikov, S. I.
    Simulation of Pair and Three-Particle Correlations in a Binary Solid Solution with a Hexagonal Lattice / S. I. Sadovnikov, A. A. Rempel // Physics of the Solid State. - 2008. - Vol. 50, № 6. - P1131-1136 : il. - Bibliogr. : p. 1136 (12 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ГЕКСАГОНАЛЬНАЯ РЕШЕТКА -- ТВЕРДЫЕ РАСТВОРЫ -- АТОМНАЯ СТРУКТУРА
Аннотация: The correlations revealed in an AyB1 –y disordered solid solution in which atoms occupy sites in the planar hexagonal lattice are investigated. It is demonstrated that pair correlations in the first coordination shell necessarily result in the appearance of pair correlations in the second and subsequent coordination shells. These induced pair correlations decay to the tenth coordination shell. The atomic ordering in solid solutions of all compositions is studied using the computer simulation. It is shown that, within the limits of computational error, the functional dependence between the pair correlation parameter of the first coordination shell and the parameters of the induced pair correlations in the second to ninth coordination shells is described by a third-degree polynomial. The results of the computer simulation of three-particle correlations are in agreement with the analytical solution for the corresponding correlations in the first coordination shell of the hexagonal lattice

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2.
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   S 12

    Sadovnikov, S. I.
    Correlation of Sulfur Atoms in Nonmetal Planes of Lead Sulfide Films with the D03 Structure / S. I. Sadovnikov, A. A. Rempel // Physics of the Solid State. - 2010. - vol. 52, № 12. - P2458-2466 : il. - Bibliogr. : p. 2465-2466 (28 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СЕРА -- СУЛЬФИД СВИНЦА -- ПЛЕНКИ НАНОКРИСТАЛЛИЧЕСКИЕ
Аннотация: The distribution of sulfur atoms S and vacancies in planar square and hexagonal nonmetal sub lattices formed by the 4(b) and 8(c) sites in PbS nanocrystalline films with the cubic D03 structure and latent stoichiometry has been investigated. It has been demonstrated using the computer simulation that, in Sy 1 ⎯ y solid solutions with square and hexagonal lattices, the appearance of a correlation between the S atoms and vacancies in the first coordination shell leads to the appearance of correlations in the second and subsequent coordination shells. An increase in the radius of the coordination shell leads to a decrease in the magnitude of induced correlations, and the correlations completely decay in the ninth coordination shell. The functional dependence between the correlation in the first coordination shell and the induced correlations in the subse quent coordination shells has been established for different compositions of the Sy 1 – y solid solution. The results of the simulation can be used to refine the crystal structure of nanocrystalline films and particles of lead sulfide

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3.
Инвентарный номер: нет.
   
   R 98

    Ryzhkov, M. V.
    Geometry, electronic structure and energy barriers of all possible isomers of Fe2C3 nanoparticle [Text] / M. V. Ryzhkov, A. L. Ivanovskii, B. Delley // Theoretical Chemistry Accounts. - 2008. - Vol. 119, № 4. - P313-318. - Bibliogr. : p. 318 (23 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД ЖЕЛЕЗА -- НАНОЧАСТИЦЫ
Аннотация: The search for stable structures of neutral Fe2C3 particlewas based on the geometry optimization of the known FeC3 and Fe2C2 isomers with the Fe and C atoms approaching from various directions. The geometry optimization of more than 2,000 initial structures was carried out using the DFT based DMol3 method and converged to 41 stable configurations. The structures сontaining C3 triangle and the cyclic planar isomer with transannular bonds are found to have the lowest binding energies. The effective charges and total spin densities on the atoms were calculated using integral scheme incorporated in DVM and Hirshfeld procedure of DMol3. The relations between geometrical structures and spin moments ordering are discussed. For the evaluation of potential barriers the geometry optimization of all Fe2C3 configurations was performed with a thermal occupation, corresponding to the various values of the excitation energy

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4.
Инвентарный номер: нет.
   
   R 98

    Ryzhkov, M. V.
    Electronic structure and geometry optimization of nanoparticles Fe2C, FeC2, Fe3C, FeC3 and Fe2C2 [Текст] / M. V. Ryzhkov, A. L. Ivanovskii, B. T. Delley // Chemical Physics Letters. - 2005. - Vol. 404, № 4-6. - С. 400-408
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОЧАСТИЦЫ -- КАРБИД ЖЕЛЕЗА
Аннотация: The geometry optimization of the beginning of the row of FenCm nanoparticles was carried out using the DFT based DMol3 method. For FeC2 and Fe2C the triangular configurations are found to have the lowest binding energy. The most stable planar structures for FeC3 and Fe2C2 are favored over the three-dimensional isomers, whereas for Fe3C the pyramidal configuration appeared to be the ground state. The effective charges and total spin densities on the atoms were calculated using integral and Mulliken schemes incorporated in DVM and Hirshfeld procedure of DMol3. The most reasonable values were obtained with the use of integral method

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5.
Инвентарный номер: нет.
   
   M 46

    Medvedeva, N. I.
    Solid solution softening in bcc Mo alloys: Effect of transition-metal additions on dislocation structure and mobility [Текст] / N. I. Medvedeva, Yu. N. Gornostyrev, A. J. Freeman // Physical Review B: Condensed Matter and Materials Physics. - 2005. - Vol. 72, № 13. - С. 134107/1-134107/9. - Библиогр. : с. 134107/9 (55 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТВЕРДЫЕ РАСТВОРЫ -- МОЛИБДЕН -- СПЛАВЫ
Аннотация: The electronic origin of solid solution softening (SSS) in bcc molybdenum alloys was investigated in the framework of a combined approach that includes atomistic dislocation modeling with first principles parametrization of interatomic interactions. The softening additions are found to locally change the chemical bonding which results in a decrease of the generalized stacking fault (GSF) energy and atomic row shear resistance. Using the atomic row model, we show that the isotropic core of the screw dislocation in Mo tends to a “split” (planar) core under alloying with softener solutes (Re, Os, Ir, Pt). The generalized Peierls-Nabarro model for a non-planar core was employed to link the reduction in GSF energy with the enhancement of double kink nucleation and dislocation mobility. Our study appears to explain the experimental dependence of the alloying effect on the atomic number of the addition and to provide an understanding of the electronic reasons for SSS in Mo alloys

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6.
Инвентарный номер: нет.
   
   I-98

    Ivanovskaya, V. V.
    Electronic structure of titanium disulfide nanostructures: Monolayers, nanostripes, and nanotubes [Text] / V. V. Ivanovskaya, G. Seifert, A. L. Ivanovskii // Semiconductors. - 2005. - Vol. 39, № 9. - P1058-1065. - Bibliogr. : p. 1065 (34 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДИСУЛЬФИД ТИТАНА -- НАНОВОЛОКНА -- НАНОСТРУКТУРА -- НАНОТРУБКИ
Аннотация: Atomic models for quasi-1D planar (nanostripe) and cylindrical (nanotube) nanostructures consisting of 1T and 2H TiS2 phases are suggested. By using a self-consistent band approach to the electron-density functional in the tight-binding approximation, specific features of the electronic spectrum of these nanostructures and the conditions necessary for their stability are studied in comparison with 2D (molecular monolayer) and 3D (crystal) TiS2 forms. The possibility of 1T <->2H phase transitions in the nanostructures is analyzed for the first time. It is established that the octahedral atomic surrounding characteristic of a stable 1T TiS2 crystalline phase is retained in the 2D and 1D nanostructures. In contrast to 3D TiS2, all the stable 2D and 1D nanostructures are semiconductors. The regular modifications of the energy-band spectrum of the TiS2 nanostructures in relation to their type and atomic arrangement are found

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7.
Инвентарный номер: нет.
   
   G 96

    Gusev, A. I.
    Triple Correlations in a AyB1-y Solid Solution with a Planar Hexagonal Lattice / A. I. Gusev // JETP Letters. - 2008. - Vol. 87, № 5. - P248-252 : il. - Bibliogr. : p. 251-252 (24 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТВЕРДЫЕ РАСТВОРЫ -- ГЕКСАГОНАЛЬНАЯ РЕШЕТКА -- НАНОЧАСТИЦЫ
Аннотация: It is shown that triple correlations in a AyB1 –y solid solution with a planar hexagonal lattice are due to the presence of nearest-pair correlations. The admissible range of the triple correlation as a function of the composition of the AyB1 –y solid solution and pair correlation value is determined. It is shown that periodically ordered planar hexagonal and square-island nanostructures can be considered as A1/4 3/4 solid solutions with vacant sites and sites occupied by nanoparticles A. In this case, the ordered distribution of the nanoparticles over the sites of the planar lattice is caused by the nearest -air correlation that is negative in sign and maximal in absolute value

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8.
Инвентарный номер: нет.
   
   G 96

    Gusev, A. I.
    Relationship between Triple and Pair Correlations in an AyB1-y Solid Solution with a Planar Hexagonal Lattice / A. I. Gusev // Physics of the Solid State. - 2008. - Vol. 50, № 12. - P2256-2260 : il. - Bibliogr. : p. 2260 (25 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТВЕРДЫЕ РАСТВОРЫ -- ГЕКСАГОНАЛЬНАЯ РЕШЕТКА -- СТРУКТУРА АТОМНАЯ
Аннотация: An analytical relationship is found between triple correlations and nearest neighbor pair correlations in an AyB1 –y solid solution with a planar hexagonal lattice (plane group p6mm). The range of variations in the triple correlation is determined as a function of the composition of the AyB1 –y solid solution and the value of the pair correlation. It is assumed that periodically ordered planar hexagonal and square island nanostructures can be considered as solid solutions A1/4 3/4with vacancy sites and sites occupied by nanoparticles A . In this case, an ordered distribution of nanoparticles over the planar-lattice sites occurs because the nearest neighbor pair correlation is negative and has a maximum magnitude

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9.
Инвентарный номер: нет.
   
   F 56

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

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10.
Инвентарный номер: нет.
   
   E 58

    Enyashin, A. N.
    Electronic, Energy, and Thermal Properties of the Möbius Strip and Related Ring Nanostructures of NbS3 / A. N. Enyashin, A. L. Ivanovskii // Physics of the Solid State. - 2006. - Vol. 48, № 4. - P780-785 : il. - Bibliogr. : p. 784-785 (18 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТРИСУЛЬФИД НИОБИЯ -- ЛЕНТА МЕБИУСА -- НАНОСТРУКТУРЫ
Аннотация: The electronic structure and energy characteristics of the Mobius strip and related ring nanostructures of niobium trisulfide NbS3 are investigated using the density functional tight-binding (DFTB) method. The results obtained are analyzed and compared with those obtained for the crystal and planar ribbon structures of NbS3. The formation of NbS3 ring structures leads to a considerable increase in the density of Nb 4d states at the Fermi level. The simulation of the behavior of the ring structures in the temperature range T= 0–700 K demonstrates that the Mobius strip has a lower thermal stability as compared to the NbS3 ring

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