Электронная библиотека (репозиторий) Томского государственного университета
теория функционала плотности
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    Add   Impurity influence on the hydrogen diffusivity in B2–TiFe
    Authors: Bakulin, Alexander V. | Kulkov, Aleksey S. | Kulkova, Svetlana E.
    Source: International journal of hydrogen energy. 2022. Vol. 48, № 1. P. 232-242
    Type: статьи в журналах
    Date: 2022
    Add   Diffusion properties of hydrogen in B2-TiFe
    Authors: Kulkova, Svetlana E. | Bakulin, Alexander V. | Chumakova, Lora S.
    Source: Physical Mesomechanics. 2022. Vol. 25, № 5. P. 424-431
    Type: статьи в журналах
    Date: 2022
    Description: 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 the diffusion of hydrogen occurs through ... More
    Add   Oxygen absorption and diffusion in Ti5Si3
    Authors: Bakulin, Alexander V. | Chumakova, Lora S. | Kulkova, Svetlana E.
    Source: Intermetallics. 2022. Vol. 146. P. 107587
    Type: статьи в журналах
    Date: 2022
    Description: The oxygen absorption energy and its migration barriers in titanium silicide with composition Ti5Si3 and hexagonal structure have been calculated by using the projector augmented-wave method within th ... More
    Add   Diffusion properties of oxygen in the α2-Ti3Al alloy
    Authors: Bakulin, Alexander V. | Kulkov, Sergey S. | Kulkova, Svetlana E.
    Source: Intermetallics. 2021. Vol. 137. P. 107281 (1-8)
    Type: статьи в журналах
    Date: 2021
    Description: Analytic expressions for the temperature-dependent diffusion coefficient of oxygen along two directions in the α2-Ti3Al alloy are obtained using Landman’s method. The estimation of oxygen diffusion co ... More
    Add   Influence of metallic and oxide intermediate layers on adhesive properties of Ti3Al/Al2O3 interface
    Authors: Bakulin, Alexander V. | Kulkov, Sergey S. | Kulkova, Svetlana E.
    Source: Russian physics journal. 2021. Vol. 64, № 4. P. 590-598
    Type: статьи в журналах
    Date: 2021
    Description: Using the projector augmented-wave method within the electron density functional theory, a systematic study of the atomic and electronic structure of the α2-Ti3Al/α-Al2O3(0001) interface with intermed ... More
    Add   Ab-initio study of cation-rich InP(001) and GaP(001) surface reconstructions and iodine adsorption
    Authors: Bakulin, Alexander V. | Ponomarev, A. N. | Kulkova, Svetlana E.
    Source: IOP Conference Series: Materials Science and Engineering. 2015. Vol. 77. P. 012004 (1-5)
    Type: статьи в журналах
    Date: 2015
    Description: Atomic and electronic structures for a number of InP and GaP (001) surface geometries were studied within the density functional theory (DFT) in order to reexamine the energy stability of surface reco ... More
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