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MM: Fachverband Metall- und Materialphysik

MM 12: Computational Materials Modelling - Mechanical Properties

MM 12.1: Vortrag

Montag, 11. März 2013, 15:45–16:00, H24

Self-consistent scale-bridging approach to compute the elasticity of multi-phase polycrystals — •Martin Friak¹, Hajjir Titrian^1,2, Ugur Aydin¹, Dierk Raabe¹, and Joerg Neugebauer¹ — ¹Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — ²Universität Duisburg-Essen, Germany

A necessary prerequisite for a successful theory-guided up-scale design of materials with application-driven elastic properties is the availability of reliable homogenization techniques. We report on a new software tool that enables us to probe and analyze scale-bridging structure-property relations in the elasticity of materials. The newly developed application computes integral elastic response of randomly textured polycrystals. The application employs a Python modular library that uses single-crystalline elastic constants as input parameters and calculates macroscopic elastic moduli (bulk, shear, and Young’s) and Poisson ratio of both single-phase and multi-phase aggregates. Crystallites forming the aggregate can be of cubic, tetragonal, hexagonal, orthorhombic, or trigonal symmetry. For cubic polycrystals the method matches the Hershey homogenization scheme. In case of multi-phase polycrystalline composites, the shear moduli are computed as a function of volumetric fractions of phases present in aggregates. Elastic moduli calculated using the analytical self-consistent method are computed together with their bounds as determined by Reuss, Voigt and Hashin-Shtrikman homogenization schemes. The software library can be used as a toolkit for both forward and inverse materials-design strategies.