ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


From chemical stability to mechanical properties: multi-scaling based on quantum mechanics

Date: 31.10.2011
Time: 4:30 p.m.
Place: UHW 11/1102

Stefan Müller, Hamburg University of Technology, TUHH, Hamburg, Germany

Due to their predictive power, methods based on electronic structure theory are more and more applied for modelling real materials properties within a quantum mechanical framework. From a technical point of view, the vision behind is the design of functional materials with special properties before expensive experiments are performed. We use density functional theory to calculate both free energies and various quantities of technological relevance. Of special interest are mechanical properties as elastic constants or Zener ratio, and their relation to phase stability quantified by order parameters of high-end materials like Ni-rich alloys or hybrid materials.

For more information contact STKS secretary: Hildegard.Wawrzik@rub.de

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