First-principles study of structure, vacancy formation, and strength of bcc Fe/V4C3interface
β Scribed by Kaoru Nakamura; Toshiharu Ohnuma; Takashi Ogata
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 859 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0022-2461
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
We investigated the effect of aluminum vacancies (V Al ) on the structural, electronic and optical properties of Ta 4 Al 1 Γ x C 3 (x ΒΌ0, 0.25, 0.5, 0.75) based on the first-principle calculation using density functional theory. We found that the lattice constant a remains almost unchanged with the
For many years trapping of hydrogen by solutes has been proposed as one of the mechanisms to mitigate hydrogen embrittlement in steels. In the 1980s, Myers et al. reported strong hydrogen trapping around yttrium centers in a-Fe with trapping energies of around Γ0.7 to Γ0.9 eV. To date, this is one o
Using density functional theory calculations in conjunction with the climbing images nudged elastic band method, we studied the vacancy formation and migration in clean and Re-doped Ni 3 Al. Both the chemical potential of the species and the magnetic effect are considered to determine the vacancy fo