Электронная библиотека (репозиторий) Томского государственного университета
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    Source: Computational materials science. 2018. Vol. 148. P. 1-9
    Type: статьи в журналах
    Date: 2018
    Description: The projector augmented wave method was applied to investigate the energetics of point defect formation at finite temperatures and the Ni-vacancy jumps in the intermetallic B2-TiNi alloy. It was shown ... More
    Source: International journal of hydrogen energy. 2018. Vol. 43, № 3. P. 1909-1925
    Type: статьи в журналах
    Date: 2018
    Description: The influence of interstitial impurities such as B and C on the H-induced Fe Σ5(310) symmetrical tilt grain boundary embrittlement was investigated using the projector augmented-wave method. It was sh ... More
    Source: AIP Conference Proceedings. 2018. Vol. 2051. P. 020023-1-020023-4
    Type: статьи в журналах
    Date: 2018
    Description: Using ab initio approach the segregation of 4d impurities to low index TiAl surfaces was studied. The site preference for all considered impurities was determined. We demonstrate that Y, Zr, Nb и Mo p ... More
    Source: Solid state phenomena. 2017. Vol. 258. P. 408-411
    Type: статьи в журналах
    Date: 2017
    Description: The oxygen absorption and diffusion properties are studied in γ-TiAl and TiAl3 alloys within density functional theory using projector augmented wave method in the plane-wave basis. It is shown that t ... More
    Source: Solid state phenomena. 2017. Vol. 258. P. 110-113
    Type: статьи в журналах
    Date: 2017
    Description: The effect of interstitial and substitutional impurities on grain boundary (GB) cohesion in the series of B2-TiMe alloys is studied from first principles using pseudopotential approach. It is shown th ... More
    Source: The Journal of Physical Chemistry C. 2016. Vol. 120, № 31. P. 17491-17500
    Type: статьи в журналах
    Date: 2016
    Description: Oxygen and fluorine adsorption and their coadsorption on the (111) unreconstructed surface of semiconductors InAs and GaAs were studied using the projector augmented-wave method with the generalized g ... More
    Source: Semiconductors. 2016. Vol. 50, № 2. P. 171-179
    Type: статьи в журналах
    Date: 2016
    Description: Halogen (F, Cl, Br, and I) adsorption at an As-stabilized GaAs (001) surface with the β2–(2 × 4) reconstruction is studied using the plane-wave projected-augmented wave method. The effect of halogens ... More
    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
    Source: MATEC Web of conferences. 2015. Vol. 33. P. 03006-1-03006-6
    Type: статьи в журналах
    Date: 2015
    Description: Atomic and electronic structure of (001) and (110) interfaces between TiNi and Ta, Mo, Si thin films are investigated by ab-initio method within density functional theory. It is shown that high adhesi ... More
    Source: Computational materials science. 2015. Vol. 97. P. 55-63
    Type: статьи в журналах
    Date: 2015
    Source: Applied physics letters. 2015. Vol. 107, № 12. P. 123506-1-123506-5
    Type: статьи в журналах
    Date: 2015
    Description: In this letter, we present electrical and magnetic characteristics of HfO2-based metal-oxide-semiconductor capacitors (MOSCAPs), along with the effect of pseudomorphic Si as a passivating interlayer o ... More
    Source: Physica scripta. 2015. Vol. 90, № 9. P. 094010 (1-8)
    Type: статьи в журналах
    Date: 2015
    Description: The influence of interstitial B and C impurities on grain boundary cohesion in the series of B2-TiMe alloys, where Me = Fe, Co, Ni or Pd, was investigated using the plane-wave pseudopotential method w ... More
    Source: Physics of the solid state. 2015. Vol. 57, № 10. P. 1921-1931
    Type: статьи в журналах
    Date: 2015
    Description: The energetics of hydrogen bonding with Group IVB metals and the interaction of hydrogen with impurities of 3d-transition and simple metals (Al, Ga, Si, Ge) have been investigated using the projector- ... More
    Source: Materials today: proceedings. 2015. Vol. 2, Supplement 3. P. S615-S618
    Type: статьи в журналах
    Date: 2015
    Description: Ab initio calculations of the electronic structure and elastic properties of TiNi-based alloys were performed within density functional theory. The influence of impurities (transition, noble and simpl ... More
    Source: IOP Conference Series: Materials Science and Engineering. 2015. Vol. 77. P. 012002 (1-4)
    Type: статьи в журналах
    Date: 2015
    Description: Theoretical study of the F, Cl, Br, I adsorption on GaAs(001) surface is presented. The most stable configurations of halogens on Ga-rich ζ-(4×2) reconstruction are determined with increasing of adato ... More
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