Cluster packing geometry for Al-based F-type icosahedral alloys

TL;DR

This study introduces a new stable periodic approximant for Al-based F-type icosahedral quasicrystals, determined via ab initio methods, revealing dense cluster packings and superlattice ordering that enhance understanding of their atomic structures.

Contribution

It provides the first detailed structure of a new approximant using single-crystal X-ray diffraction, highlighting unique cluster arrangements and superlattice features.

Findings

Identified a new stable approximant with space group Pa-3

Revealed dense packing of pseudo-Mackay and Bergman clusters

Discovered a different superlattice ordering from previous reports

Abstract

This paper presents a new highly stable periodic approximant to the Al-based F-type icosahedral quasicrystals, i-Al-Pd-TM (TM=transition metals). The structure of this intermetallic Al-Pd-Cr-Fe compound is determined ab initio using single-crystal X-ray diffraction, where the space group is identified to be Pa-3 and the lattice constant 40.5 angstrom. The structure is well described as a dense packing of clusters of two kinds, which are known in the literature as the pseudo-Mackay type and the Bergman type clusters. The clusters are centered at the vertices of a canonical cell tiling, in which the parity of each vertex determines the kind of the associated cluster. Adjacent clusters can be markedly interpenetrated, while the structure requires no glue atoms to fill in the gaps between the clusters. It is shown that the crystal can be designated as a 2x2x2 superstructure of the ordinary cubic 3/2 rational approximant. The superlattice ordering is shown to be of a different kind from the P-type superlattice ordering previously reported in i-Al-Pd-Mn. The present results will greatly improve the understanding of atomic structures of F-type icosahedral quasicrystals and their approximants.