Structure and stability of binary metal alloys. Precipitation treated via ab-initio calculations

Theoretical studies of substitutional ordering phenomena in binary metal alloys demands the consid-eration of both huge parameter-spaces (e.g. for ground-state searches) and systems containing more than a million atoms (e.g. for precipitation). The combination of density functional theory calculations (DFT) with cluster expansion methods (CE) and Monte-Carlo (MC) simulations fulfills these requirements. They can be applied to study properties of a metal alloy which possess a delicate temperature-dependence without any empirical parameters, but with such accuracy that quantitative prediction of experimental data becomes possible. The concept is applied to study the structure and distribution of coherent precipi-tates in binary metal alloys. Key words: cluster expansion; density functional theory; Monte-Carlo simulation; metal alloys; precipitatio