THE TOPOLOGICAL CHARACTERISTICS AND ELECTRON BONDING IN SIMPLE AND METAL-METALLOID SYSTEMS - CRYSTAL, LIQUID, GLASS VERSUS PENROSE LATTICE

The Monte Carlo study of the liquid and amorphous Ni66B34, Ni80B20 and Fe80B20 alloys is presented for the radial distribution functions (rdf), Voronoi tesselation and partial bond-orientational order parameters Ql and Wl in comparison with crystal and Penrose lattices. The presence of direct B-B contact in Ni66B34 and other systems may correspond to the "packing frustration". The calculated electronic structure for the crystalline Ni2B is the covalent p-d bonding of B 2p-electrons with Ni 3d-electrons on the Fermi level with relatively high density of states. © 1990.