First-Principles Multiscale Investigation of Structural and Chemical Defects in Metals

First-Principles Multiscale Investigation of Structural and Chemical Defects in Metals

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This thesis explores multiscale approaches to describe structural and chemical defects in metals. Particular emphasis is placed on investigating processes involving grain boundaries (GBs) in combination with impurity and vacancy defects. The defects and their interactions are calculated to very high accuracy using density functional theory (DFT) and connected to the macroscopic behavior within the two multiscale formalisms presented here.

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