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Atomic Self-Di usion in Quasicrystals : A Molecular Dynamics

We present a molecular dynamics study on atomic self-diiusion in Frank-Kasper type dodecagonal quasicrystals. It is found that the quasicrystal-speciic ip mechanism for atomic diiusion as predicted by Kalugin and Katzz2], indeed occurs in this system. However, in order to be eeective, this mechanism needs to be catalyzed by other defects such as half-vacancies if the structure is truly three-dimensional. For this reason, ip diiusion is diicult to distinguish from standard vacancy diiusion. In a quasi-two-dimensional setup, however, the ips may occur without other defects. Activation energies and ip frequencies are also determined.