An atomic model in the physical space for an antiphase boundary in the ordered face-centered icosahedral Zn–Mg–Dy quasicrystal phase was presented, based on a 6-dimensional model suggested by Ishimasa and Shimizu. The physical space atomic positions of the defected structure were used for the calculation of the corresponding exit-plane wave function and high-resolution transmission electron microscopy images. The analysis of the defect by inverse Fourier transformation revealed that when superstructure reflection spots were used for back-transformation, then at the antiphase boundary, bright lattice fringes were found to turn into dark ones, and vice versa. When fundamental reflections were used, the antiphase boundary was not visible. This phenomenon was the same as the corresponding experimental study recently published by Heggen et al. Based on this atomic model it was found that the antiphase boundary perpendicular to a fivefold axis A5 (antiphase boundary-A5) was a non-conservative boundary, while the antiphase boundary perpendicular to a pseudo-twofold axis A2P (antiphase boundary-A2P) was a conservative one. This fact was consistent with the experimental observation that the frequency of occurrence of antiphase boundary-A5 was 90% in the heat-treated samples compared with that in the deformed samples (45%), while the frequency of occurrence of antiphase boundary-A2P was 34% in the deformed samples compared with that in the heat-treated samples.

Atomic Model of Anti-Phase Boundaries in a Face-Centered Icosahedral Zn–Mg–Dy Quasicrystal. J.Wang, W.Yang, R.Wang: Journal of Physics - Condensed Matter, 2003, 15[10], 1599-611