Physics – Condensed Matter – Materials Science
Scientific paper
2004-10-21
J. Phys.: Condens. Matter 17 (2005) 1561-1572
Physics
Condensed Matter
Materials Science
12 pages, 8 figures, 2 tables
Scientific paper
10.1088/0953-8984/17/10/011
A local and medium range atomic structure model for the face centred icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution (PDF) function obtained from synchrotron powder diffraction. Three hierarchies of the atomic arrangement can be found: (i) five types of local coordination polyhedra for the single atoms, four of which are of Frank-Kasper type. In turn, they (ii) form a three-shell (Bergman) cluster containing 104 atoms, which is condensed sharing its outer shell with its neighbouring clusters and (iii) a cluster connecting scheme corresponding to a three-dimensional tiling leaving space for few glue atoms. Inside adjacent clusters, Y8-cubes are tilted with respect to each other and thus allow for overall icosahedral symmetry. It is shown that the title compound is essentially isomorphic to its holmium analogue. Therefore fci-Mg-Y-Zn can be seen as the representative structure type for the other rare earth analogues fci-Mg-Zn-RE (RE = Dy, Er, Ho, Tb) reported in the literature.
Assmus Wolf
Billinge Simon J. L.
Bruehne Stefan
Gross Christian
Masadeh A. S.
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