Abstract
One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist character. Here, we report the correlations between mixed GBs and their tilt and twist components in terms of structure, energy and stress field by computationally examining 7440 silicon GBs. Such correlations indicate that low angle mixed GBs are formed through the reconstruction mechanisms between their superposed tilt and twist components, which are revealed as the energetically favorable dissociation, motion and reaction of dislocations and stacking faults. In addition, various complex disconnection network structures are discovered near the conventional twin and structural unit GBs, implying the role of disconnection superposition in forming high angle mixed GBs. By unveiling the energetic correlation, an extended Read-Shockley model that predicts the general trends of GB energy is proposed and confirmed in various GB structures across different lattices. Finally, this work is validated in comparison with experimental observations and first-principles calculations.
Published Version
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.
