INTERPLAY OF THE ATOMIC AND ELECTRONIC-STRUCTURE IN MOLTEN AND GLASSY METALS

Results of ab-initio studies of the interplay of the atomic and electronic structures in disordered (liquid or amorphous) metals and alloys, based on pseudopotential- and molecular dynamics calculations of the atomic structure, and on local-density-functional calculations of the electronic structure are presented. The trends in the electronic structure of the liquid polyvalent elements (including complex semimetallic melts from groups V and VI of the Periodic Table) are discussed in relation to the trends in the atomic structures. The investigations are extended to molten compound semiconductors. Detailed studies of a series of metallic glasses ranging from free-electron glasses such as MgZn and CaMg to strong-scattering glasses such as CaAl and to glasses with a pronounced topological short-range order such as CaZn illustrate the interplay of the local atomic arrangement and the electronic structure in amorphous alloys. © 1990.