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Abstract

The composition and structure of materials have a great influence on their mechanical properties. Atomistic simulations can provide the basis for a theory-guided design of new materials with specific characteristics. To analyse atomistic simulations, qualitative and quantitative knowledge of the local structure and composition of the system including defects and changes of the structure are needed. We have developed a polyhedron-based structure analysis method to discern crystal phases and identify point and extended defects for transition metal alloys that works for simple and complex crystal structures.