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Self-consistent Scale-bridging Approach to Compute the Elasticity of Multi-phase Polycrystalline Materials

Published online by Cambridge University Press:  18 January 2013

Hajjir Titrian ,
Ugur Aydin ,
Martin Friák ,
Duancheng Ma ,
Dierk Raabe  and
Jörg Neugebauer
Hajjir Titrian
Affiliation:
Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, 40237 Düsseldorf, Germany University Duisburg-Essen, Germany
Ugur Aydin
Affiliation:
Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, 40237 Düsseldorf, Germany
Martin Friák
Affiliation:
Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, 40237 Düsseldorf, Germany
Duancheng Ma
Affiliation:
Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, 40237 Düsseldorf, Germany
Dierk Raabe
Affiliation:
Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, 40237 Düsseldorf, Germany
Jörg Neugebauer
Affiliation:
Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, 40237 Düsseldorf, Germany
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Abstract

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, referred to as SC-EMA (Self-consistent Calculations of Elasticity of Multi-phase Aggregates) computes integral elastic response of randomly textured polycrystals. The application employs a Python modular library that uses single-crystalline elastic constants Cij 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 library can be used as (i) a toolkit for a forward prediction of macroscopic elastic properties based on known single-crystalline elastic characteristics, (ii) a sensitivity analysis of macro-scale output parameters as function of input parameters, and, in principle, also for (iii) an inverse materials-design search for unknown phases and/or their volumetric ratios.

Keywords

elastic propertiescompositepolycrystal
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1524: Symposium RR – Advanced Multiscale Materials Simulation—Toward Inverse Materials Computation , 2013 , mrsf12-1524-rr06-03
Copyright
Copyright © Materials Research Society 2013

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References

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To be released in January 2013 at http://www.mpie.de/SC-EMA.html.