Abstract
Using the short-memory augmented-rate theory (SM-ART) framework of Toller et al. [Phys. Rev. B 32, 2082 (1985)] we have calculated the isotope effects for diffusion in crystals over wide ranges of the mass of the jumping atom relative to that of the host atom. Calculations have been completed for a variety of interatomic potentials including Lennard-Jones, Morse, Finnis-Sinclair, and hard-core forces. The similar global behavior in all cases points to the dominance of closed-shell repulsive forces in determining the isotope effect for diffusion. These results also clarify the expected behavior of the isotope effect for impurity diffusion in which large mass differences are present. An example of the breakdown of the SM-ART approximation is discussed.
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.
