Search Results - "Bakulin, A. V"

First-Principle Investigation of the (001) Surface Reconstructions of GaSb and InSb Semiconductors by Bakulin, A. V., Kulkova, S. E.

“…The atomic and electronic structures of reconstructions with the symmetry (2 × 4), (4 × 2), c (4 × 4), and (4 × 3) on the (001) surface of GaSb and InSb…”
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Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface by Bakulin, A. V., Kulkova, S. E.

“…The effect of 3 d –5 d elements on the oxygen adsorption energy on the NiTi(110) surface has been studied by the projector augmented-waves method within…”
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Recovery of spaceflight-induced bone loss: Bone mineral density after long-duration missions as fitted with an exponential function by Sibonga, J.D, Evans, H.J, Sung, H.G, Spector, E.R, Lang, T.F, Oganov, V.S, Bakulin, A.V, Shackelford, L.C, LeBlanc, A.D

“…Abstract The loss of bone mineral in NASA astronauts during spaceflight has been investigated throughout the more than 40 years of space travel. Consequently,…”
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Effect of Oxygen and Fluorine Absorption on the Electronic Structure of the InSb(111) Surface by Fuks, A. A., Bakulin, A. V., Kulkova, S. E., Valisheva, N. A., Postnikov, A. V.

“…The binding energy of oxygen and fluorine on the InSb(111) surface is investigated as a function of the termination of the latter using the projector…”
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Influence of Impurities on Adhesion at the TiAl/Al2O3 Interface by Bakulin, A. V., Kulkov, A. S., Kulkova, S. E.

“…The influence of substitutional impurities on adhesion at the TiAl/Al 2 O 3 interface with an oxygen termination has been studied by the projector…”
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Study of the Diffusion Properties of Oxygen in TiO2 by Bakulin, A. V., Chumakova, L. S., Kulkova, S. E.

“…The formation energies of oxygen vacancies and the migration barriers of oxygen in TiO 2 with a rutile structure have been calculated by the projector…”
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Influence of Impurities on Defect Formation and Oxygen Diffusion in TiN by Bakulin, A. V., Kulkova, S. E.

“…The effect of substitutional impurities on the formation energy of nitrogen vacancies and the oxygen defect on the N-sublattice as well as on the oxygen…”
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Influence of Impurities on the Oxygen Adsorption on the Ti5Si3(0001) Surface by Bakulin, A. V., Chumakova, L. S., Kulkova, S. E.

“…The influence of simple and transition metal impurities, as well as interstitial impurities (B, C, and N), on the oxygen adsorption on the Ti 5 Si 3 titanium…”
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Electronic Structure and Mechanical Properties of Ti5Si3 by Chumakova, L. S., Bakulin, A. V., Kulkova, S. E.

“…The atomic and electronic structures, the elastic moduli, the vibrational frequencies, and the thermodynamic characteristics of the Ti 5 Si 3 titanium silicide…”
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Diffusion Properties of Oxygen in the γ-TiAl Alloy by Bakulin, A. V., Kulkov, S. S., Kulkova, S. E.

“…The oxygen absorption and migration energies in the γ-TiAl alloy are calculated using the projector augmented-wave method within the density functional theory…”
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Influence of Impurities on the Stability of the Ti5Si3 and TiSi Phases by Chumakova, L. S., Bakulin, A. V., Kulkova, S. E.

“…The total energies of a number of Ti–Si intermetallic phases are calculated by the projector augmented-wave method. It is shown that the formation enthalpies…”
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Atomic and Electronic Structure of the Al2O3/Ti5Si3 Interface by Chumakova, L. S., Bakulin, A. V., Kulkova, S. E.

“…The atomic and electronic structure of the Al 2 O 3 /Ti 5 Si 3 interface has been calculated for the first time by the method of projected augmented waves…”
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Diffusion Properties of Hydrogen in B2-TiFe by Kulkova, S. E., Bakulin, A. V., Chumakova, L. S.

“…The diffusion properties of hydrogen in B2-TiFe alloy were studied in the framework of density functional theory and transition state theory. It was found that…”
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Combination Effect of Transition Metal Impurities on Oxygen Vacancy Formation Energetics in TiO2 by Bakulin, A. V., Chumakova, L. S., Kasparyan, S. O., Kulkova, S. E.

“…The combination effect of substitutional impurities of group IVB–VIB transition metals on the oxygen vacancy formation energy in rutile titania was studied by…”
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Absorption and diffusion of oxygen in the Ti3Al alloy by Bakulin, A. V., Latyshev, A. M., Kulkova, S. E.

“…The absorption and diffusion of oxygen in the Ti 3 Al alloy are studied by the projector augmented wave within the density functional theory. The highest…”
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Role of Intermediate Metal and Oxide Layers in Change of Adhesion Properties of TiAl/Al2O3 Interface by Bakulin, A. V., Hocker, S., Kulkova, S. E.

“…A systematic study of the atomic and electronic structure of the γ-TiAl(111)/α-Al 2 O 3 (0001) interface with intermediate metal (Nb, Mo, Ni, Re) and oxide (Nb…”
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Effect of Impurities on the Formation Energy of Point Defects in the γ-TiAl Alloy by Bakulin, A. V., Kulkova, S. E.

“…The projector augmented-wave method within density functional theory is used to study the effect of 4 d elements and Group IIIA and IVA elements on the…”
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Adsorption and diffusion of oxygen on γ-TiAl(001) and (100) surfaces by Kulkova, S.E., Bakulin, A.V., Hu, Q.M., Yang, Rui

“…[Display omitted] •Oxygen prefers the Ti-rich environments on TiAl(001) and (100) surfaces.•O diffusion within surface layers is more preferable than that into…”
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Passivation Mechanism of the Native Oxide/InAs Interface by Fluorine by Valisheva, N. A, Bakulin, A. V, Aksenov, M. S, Khandarkhaeva, S. E, Kulkova, S. E

“…Comparative experimental and theoretical studies of the fluorine/oxygen ratio influence on the structural and electronic properties of the anodic layer…”
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Effect of V, Nb, and Mo Impurities on the Stability of Titanium Phases by Kasparyan, S. O., Bakulin, A. V., Kulkova, S. E.

“…The projector augmented-waves method within the density functional theory was used to perform a systematic study of the atomic and electronic structure of…”
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