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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