Abstract
The free Gibbs energy gradient descent method, which allows for zero-point energy and temperature related effects, was applied for a structure relaxation of initially BCC clusters with several thousands atoms. The mechanism of the transition to the FCC vs HCP structure depends on size, shape, temperature and initial lattice distortion. Multidomain structures may result from the BCC-HCP transition. Domain boundaries as well as the found intermediate structures are metastable, evolve in time and potentially important in connection with the phenomenon of supersolidity.
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.
