Abstract
We have carried out constant pressure ab initio simulations to studythe pressure-induced phase transition of silicon. The diamond toβ-Sn phase change under hydrostatic pressure is successfully observed in the simulation. Thetransformation is based on a fourfold coordinated tetragonal intermediate state having the space groupI41/amd. The energy barrier for the transformation is calculated to be about0.35 eV/atom. Additionally, we investigate the influence of nonhydrostatic compressions on the phasetransition of silicon and find that up to 20% stress deviations, silicon converts to aβ-Sn structure with a reduced transition pressure. The triaxial compressions cause morereduction in the transition pressure than the uniaxial compressions. The transformationmechanism is practically identical under both hydrostatic and nonhydrostaticconditions.
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.
