- PII
- 10.31857/S0044451024060075-1
- DOI
- 10.31857/S0044451024060075
- Publication type
- Article
- Status
- Published
- Authors
- Volume/ Edition
- Volume 165 / Issue number 6
- Pages
- 807-817
- Abstract
- Within the transition state theory and the projector augmented-wave method, the mechanisms of iron diffusion in α-Ti were studied. The formation energies of interstitial and substitution defects, as well as the barriers of iron migration in α-Ti along possible paths through both interstitial and vacancy mechanisms were calculated. It was confirmed that the most preferred position for an iron interstitial atom is a crowdion, which formation energy is only 0.17 eV higher than that of iron defect on titanium site. Analytical expressions for the temperature-dependent diffusion coefficients of iron in two crystallographic directions for the interstitial mechanism were obtained by the Landman method. In general, the coefficients of iron diffusion in α-Ti and its anisotropy are consistent with experimental data, while the corresponding diffusion coefficients for the vacancy mechanism are several orders of magnitude lower. The obtained results allow us to conclude that the anomalously fast diffusion of iron in α-Ti is due to the interstitial mechanism.
- Keywords
- titanium impurity diffusion diffusion mechanism density functional method transition state theory
- Date of publication
- 17.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 70
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