From electrons to materials
T. Hammerschmidt, G. Madsen, J. Rogal, R. Drautz.
Physica Status Solidi B - Basic Solid State Physics, 248, 2213, (2011)
In this article, we discuss how microstructural length and time scales may be reached in atomistic simulations. We bridge from electronic properties to properties of materials by employing a systematic coarse graining of the electronic structure to effective interatomic interactions. In combination with extended time scale simulations the elementary processes of microstructural evolution may then be described. We present our approach to the derivation of tight-binding models from density functional theory, the characterization of the interatomic interaction using bond-order potentials and extended time scale simulations based on adaptive kinetic Monte Carlo. Applications to structural stability in iron, internal interfaces in tungsten and hydrogen diffusion in iron are discussed briefly and relate our approach to Manfred Faehnle's work.
Keyword(s): bond-order potentials; density functional theory; rare-event dynamics; tight-binding method