Abstract
Using molecular dynamics simulations and a modified analytic embedded atom method (MAEAM), the anharmonic effects of Be(0 0 0 1) surface have been studied in the temperature range from 0 K to 1400 K. The temperature dependence of the interlayer separation, mean square vibrational displacement, phonon frequencies and phonon line width, and layer structure factor are calculated. The obtained results for temperature dependence of interlayer separation and mean square displacement show that the anharmonic effects are small in the temperature range from 0 K to 1100 K. The calculated layer order parameters indicate that Be(0 0 0 1) surface loses its long-range translational order, but do not premelt up to 50 K below the bulk melting point. The surface disordering may result from strongly contracted c/ a ratio of Be.
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.
