Ab-initio calculations of the atomic and the electronic structure of metallic glasses have been performed, with no other input than the composition and the atomic numbers and atomic weights of the components. Pseudopotential-derived interatomic forces, molecular dynamics calculations, and a "potential-energy-mapping" technique have been used to construct realistic models for the atomic structure. The electronic structure is calculated using a supercell linearized muffin tin orbital method. Results are presented for Mg- and Ca-based metallic glasses. They are compared with the atomic structures and the electronic densities of state of the crystalline phases and the interplay of the atomic and electronic structures is discussed.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Materials Chemistry