AB-INITIO STUDIES OF THE ELECTRONIC-STRUCTURE AND ENERGETICS OF BULK AMORPHOUS METALS

Bulk amorphous metals (BAMs) are an interesting class of new materials possessing unique properties that offer exciting possibilities for ap plications to a broad range of technologies. In contrast to the previo us generation of amorphous metals, BAMs can be produced in bulk form a t cooling rates as low as similar to 1 K/s. The understanding of the s tructure, properties, and required cooling rates for BAM formation is hindered by the large number of constituents in typical alloys. In thi s article, we present the results of first principles local density ap proximation studies of the electronic structure and energetics of mode l Ni-Pd-P, Zr-Ni-Cu, and Zr-Ni-Al amorphous alloys that relate to two of the simplest BAMs, namely, Ni0.4Pd0.4P0.2 and Zr0.6Al0.15Ni0.25. Th e calculations are based on large unit cell (similar to 300-atom) stru ctural models for which the electronic structure is calculated using t he first principles order-N locally self-consistent multiple scatterin g method.