ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Scale-bridging modelling of mechanical properties of interfaces

Date: 25.10.2010
Place: 468. Wilhelm und Else Heraeus-Seminar "Ab initio Description of Iron and Steel: Mechanical properties", Ringberg Castle, Tegernsee, Germany

Alexander Hartmaier
Rebecca Janisch

Mechanical properties of interfaces like grain boundaries, coating-substrate interfaces or phase boundaries, e.g. in multiphase materials or metal matrix composites, are of particular importance for the mechanical properties and the reliability of all heterogenous materials. Therefore understanding the properties of interfaces is of vital importance when developing new materials and designing microstructures. However, experimental assessment of mechanical properties of interfaces is still a challenge. Therefore, the reliable prediction of interfacial properties by fundamental physical methods on the atomic scale and the transformation of such quantities to the microstructural or even macroscopic scale is a topic of great importance for the design of materials and microstructures. In this paper the path will be sketched how mechanical properties of interfaces can be characterized by ab initio methods within the density functional theory and how such atomic quantities can be used within micromechanical models to predict observable, i.e. macroscopic behavior of heterogeneous materials.

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