Abstract
Abstract This work presents a theoretical study of iron and chromium impurities located at substitutional site and their complex with a vacancy by the density functional theory. Diffusion barriers separating the recombination centers such as the Fei-V(Cri-V) and FeSi(CrSi) has been studied by the nudged elastic band method for positively charged and neutral states of these defects. We found that the barrier heights separating FeSi(CrSi) from interstitials are ≥1.0 eV, which complicates transition of the substitutional impurities to interstitial sites.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
