Atomistic simulations of solid-state materials based on crystal-chemical potential concepts: applications for compounds, metals, alloys, and chemical reactions

Based upon a partitioning and potential concept for the chemical bonding in solids, we illustrate a number of crystal–chemical simulations for various kinds of structures and bonding types on the picosecond time scale using the aixCCAD computer program. These include ionic/covalent materials (NaCl, ZnO, AlN), ternary oxides (LiAlO2 and its crystallographic phases), main-group (Ga, Al) as well as transition (3d, 4d, 5d) metals, various intermetallics (b.c.c.- and f.c.c.-like), as well as complex Fe/AlN nano composites. The simulations give access to detailed energetics, ionic mobilities, crystallographic structures, bulk moduli, and questions of chemical reactivity.