Molecular dynamic studies of atomic jumps in d-Al–Cu–Co

Atomic dynamics in decagonal Al–Ni–Co quasicrystals

“…MD simulations of decagonal Al-Cu-Co quasicrystals using realistic pair potentials have been performed by Bunz et al [1], but the model structures they investigated proved to be stable only at very low temperatures, which was probably due to inadequate potentials. In the present work, we use new potentials derived in the framework of Moriarty's generalized pseudopotential theory (GPT) [2,3].…”

Aluminium Diffusion in Decagonal Quasicrystals

“…A characteristic feature of the potential functions is their long range Friedel oscillations. The Moriarty-Widom potentials turn out to be clearly superior to previous potentials of Phillips et al [4] employed in earlier simulations of decagonal quasicrystals [5,6]. All simulations were carried out with the code IMD [7] developed at our institute.…”