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Source: Applied surface science. 2022. Vol. 598. P. 153714 (1-9)
Type: статьи в журналах
Date: 2022
Description:
Interfacial bonding of three different semi-coherent bcc-Fe(110)/graphene interfaces is investigated using the plane-wave pseudopotential method within density functional theory. The analysis of bond
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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
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Source: Journal of experimental and theoretical physics. 2022. Vol. 134, № 6. P. 743-753
Type: статьи в журналах
Date: 2022
Description:
The atomic and electronic structures, the elastic moduli, the vibrational frequencies, and the thermodynamic characteristics of the Ti5Si3 titanium silicide are calculated by the projector augmented w
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Source: AIP Conference Proceedings. 2022. Vol. 2509. P. 020050-1-020050-4
Type: статьи в журналах
Date: 2022
Description:
The atomic and electronic structures as well as the elastic properties of Ti5Si3 compound have been studied by the projector augmented-waves method within density functional theory. The electron energ
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Source: AIP Conference Proceedings. 2022. Vol. 2509. P. 020121-1-020121-4
Type: статьи в журналах
Date: 2022
Description:
The influence of impurity and its concentration on the temperature-dependent diffusion coefficient of oxygen in α2-Ti3Al is studied using both a statistical and Landman’s method. In the latter method,
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Source: Metals. 2022. Vol. 12, № 4. P. 650 (1-14)
Type: статьи в журналах
Date: 2022
Description:
The effect of substitutional impurities of the transition metals of VB–VIIB groups on the oxygen absorption in the doped 2-Ti3Al alloy was studied by the projector-augmented wave method within the den
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Source: AIP Conference Proceedings. 2022. Vol. 2509. P. 020016-1-020016-4
Type: статьи в журналах
Date: 2022
Description:
The oxygen vacancy diffusion in Al2O3 with a corundum structure is investigated by the projector augmented-wave method within the density functional theory. The O-vacancy formation energy in dependenc
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Source: International journal of hydrogen energy. 2022. Vol. 48, № 1. P. 232-242
Type: статьи в журналах
Date: 2022
Source: Metals. 2022. Vol. 12, № 3. P. 492 (1-12)
Type: статьи в журналах
Date: 2022
Description:
The atomic structure and surface energies of several low-index surfaces (0001), (1100) and (1120) of Ti5Si3 in dependence on their termination were calculated by the projector augmentedwave method wit
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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
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Source: Crystals. 2022. Vol. 12, № 4. P. 477 (1-15)
Type: статьи в журналах
Date: 2022
Description:
The mechanism of the chemical bonding of oxygen and fluorine on the GaSb(111) surface depending on its termination is studied by the projector augmented-waves method within density functional theory.
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Source: Journal of alloys and compounds. 2021. Vol. 853. P. 156944 (1-9)
Type: статьи в журналах
Date: 2021
Description:
Co(0001)/TaC(01) interfaces with Re impurities are investigated using the plane-wave pseudopotential method within density functional theory. Two interface configurations and several interfacial sites
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Source: Applied surface science. 2021. Vol. 536. P. 147639 (1-10)
Type: статьи в журналах
Date: 2021
Description:
The adhesion at the Ti3Al/Al2O3 internal interface is estimated in dependence on interfacial layer composition and contact configuration using ab initio method. The influence of 4d-transition metals a
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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
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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
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