International Nuclear Information System (INIS)

The total and differential atomic pair-correlation functions of an icosahedral (quasicrystalline) solid were determined for the first time, directly by the differential anomalous-x-ray-scattering technique using synchrotron radiation. The observed atomic distances involving uranium atoms in icosahedral Pd/sub 58.8/U/sub 20.6/Si/sub 20.6/ suggest the presence of a quasicrystalline sublattice with vertex decoration. The pair distribution functions in the icosahedral and amorphous phases are similar up to the second-nearest neighbors, or up to 6 A-circle.

International Nuclear Information System (INIS)

The thermal transformation of Al-base icosahedral phases was studied in-situ by real time neutron powder diffraction. Different compositions have been selected in order to vary the initial phase morphology and change the neutron scattering contrast between species. Alloys with low silicon and large aluminium contents produce first the orthorhombic O-Al_6Mn modification. In alloys with larger silicon content, the #alpha#-AlMnSi cubic phase appears soon after the beginning of the transformation but is still preceeded by O-Al_6Mn. Depending on compositions, the crystallization of the icosahedral phase is controlled either by the diffusion of Al through its interface with the residual fcc aluminium or that of Si within the bulk. The results are discussed in the light of current structural models. (author) 40 refs., 14 figs., 3 tabs.

CERN Document Server

While dealing with molecular systems, it is highly advantageous to work with a basis set which has definite total spin and also belongs to a definite irreducible representation of its symmetry (point) group. But unfortunately, there hadn't been any general simple technique to deal with the problem, especially when molecule possesses non-Abelian point group symmetry. In a previous paper \\cite{sahoo}, we presented a general technique which is a hybrid method based on Valence Bond basis and the basis of z-component of the total spin. The technique is applicable to all types of point groups and is easy to implement on computer. We illustrated the power of the method by applying it to a molecular magnetic system. Here we extend the method to electronic systems and demonstrate this extended technique by applying it to a model icosahedral half-filled electronic system (12 sites). Reasons we took this model are, its a system with huge Hilbert space (dimension 1,778,966; ...

Energy Technology Data Exchange (ETDEWEB)

This thesis deals with the special electronic properties of the transition-metal aluminides. Following quasicrystals and their approximants it is shown that even materials with small elementary cells exhibit the same surprising effects. So among the transition-metal aluminides also semi-metallic and semiconducting compounds exist, although if they consist of classic-metallic components like Fe, Al, or Cr. These properties are furthermore coupled with a deep pseusogap respectively gap in the density of states and strongly covalent bonds. Bonds are described in this thesis by two eseential properties. First by the bond charge and second by the energetic effect of the bond. It results that in the caes of semiconducting transition-metal aluminides both a saturation of certain bonds and a bond-antibond alteration in the Fermi level is present. By the analysis of the near-order in form of the so-calles coordination polyeders it has been succeeded to establish a simple ...