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Abstract

In order to understand and describe the fundamental mechanisms of plastic deformation and fracture of metals we need to investigate the behavior of crystal defects like dislocations and grain boundaries on the atomic scale. In particular the influence of impurity atoms on such defect properties can only be characterized with very fundamental methods, like for example density functional theory. Yet, in order to understand and describe true material behavior we need to bridge the scales from the atomistic to the macroscopic scale, because material behavior is dominated by the interaction of many mechanisms that are active in different microstructural constituents. Hence, while models on the atomic scale are necessary to understand and characterize fundamental mechanisms, they only give a limited picture of the complex interactions leading to macroscopically observable material behavior. In this seminar different methods and approaches will be discussed that allow us to include information gained on the atomic scale into macromodels, which are capable of describing plastic deformation and failure in metals. Thus far these methods have been applied and tested for simplified systems like pure metals including only one type of alloying elements or impurity atoms. However, due to their fundamental nature these methods have the potential to be extended towards complex technical alloys.