Intensity and width of bragg reflections from imperfect icosahedral quasicrystals obtained by simulating atomic growth.

V.E. Dmitrienko (1) , V.A. Chizhikov (1) , S.B. Astaf'Ev (1) , M. Kléman (2)

1 IC RAS - A. V. Shubnikov Institute of Crystallography
2 IMPMC - Institut de minéralogie et de physique des milieux condensés

The Bragg reflections from icosahedral quasicrystals obtained in the course of a computer experiment on the simulation of crystal growth have been studied. The computer experiments based on the theory developed earlier allow one to “grow” in a computer the imperfect quasicrystals of nanometer dimensions. It is shown that the absolute value of the structure factor can be close to the maximum possible one for crystals, i.e., to the structure factor in the case where all the atoms scatter in phase. The spectral width of Bragg reflections is studied, and it is shown that the reflection width depends not only on the quasicrystal dimensions in the physical space but, also, on the perpendicular component of the reciprocal-lattice vectors. The data obtained are compared with the known experimental data.

V.E. Dmitrienko, V.A. Chizhikov, S.B. Astaf'Ev, M. Kléman. Intensity and width of bragg reflections from imperfect icosahedral quasicrystals obtained by simulating atomic growth.. Crystallography Reports, 2004, 49, pp.621-627. ⟨10.1134/1.1780616⟩. ⟨hal-00134996⟩