Symmetry, stability, and elastic properties of icosahedral incommensurate crystals

Abstract

The symmetry and stability of icosahedral incommensurate structures and generalized two-dimensional Penrose pentagonal structures are studied. The crystallographic properties of Penrose lattices are described by five-dimensional (5D) super space groups, and the icosahedral structures are described by 6D space groups, with or without improper translations. The density in real space is given as the density along a three-dimensional plane in this 6D space. The fivefold symmetry of the diffraction spectrum of Mn-Al alloys, which is inconsistent with three-dimensional translational invariance, reflects a fivefold rotation axis of the 6D space group. The six continuous degrees of freedom associated with the 6D space represent the usual three orthogonal rigid displacements of the crystal, plus three phase shifts associated with internal rearrangements, leading to three acoustic-phonon modes and three phason modes. There are two independent elastic constants, which is fewer than in any regular crystal, representing one-dimensional and five-dimensional irreducible strains, respectively. If the phase degrees of freedom are included, there are five generalized elastic constants. The stability of icosahedral structures and ‘‘lyotropic’’ Penrose structures can be understood from a phenomenological Landau theory. The ideal icosahedral crystal has perfect positional order, which is stable with respect to thermal fluctuations at low temperatures. The melting transition is first order.