Abstract
The energetics of Fe interstitials and their clusters as well as the effect of Fe on the migration of self-interstitial (SIA) and vacancies in vanadium (V) are investigated by first-principles calculations. We determined the formation energies of mono-/di- Fe-V and Fe-Fe interstitial pairs by typical structures (<111>, <110> and <100>), and found that the <110>Fe-Fe and mixed <111>Fe-V dumbbell are the lowest energy configuration. Secondly, we determined the formation/binding energies of small Fe-Fe/Fe-V interstitial clusters with sizes of 3–6. The binding energies of clusters increase with sizes from 0.69 to 4.62 eV. The interstitial clusters tend to form three-dimensional parallel configurations and the parallel <111> configurations are the most stable. By comparison, the <111>Fe-Fe clusters are more stable than both mixed Fe-V and SIA clusters. Moreover, we explored the effect of Fe on the formation and migration of SIAs/vacancies. Fe increases defect formation energy and changes rotation barrier of SIA. The migration barrier of SIAs near Fe is still very small along <111> direction, and the SIAs near compressed Fe can transform into mixed Fe-V pair with a low barrier of 0.01 eV. Vacancy migrating towards Fe exhibits a higher barrier of 0.52/0.54 eV than that of 0.39 eV in pure V, while the barrier of vacancy exchanging Fe is very high of about 1.05 eV.
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