ICEM: Integrated Computational Materials Engineering

Integrated Computational Materials Engineering (ICME) refer to a holistic methodology for designing materials, processes and advanced products, by systematiclly linking experiments at different length scales with scale-matching materials models at multiple length scales. Key words are "Integrated", involving integrating models at multiple length scales, and "Engineering", adressing and considering the boundary conditions set by industrial manufacturing. The focus of ICME is placed on the materials, i.e. on understanding how processes produce material microstructures, how those microstructures give rise to specific material properties, and how to select or design materials for a given application. The key links are process-structures-properties-performance.

The underlying rationale behind the Integrated Computational Materials Engineering approach is to render materials, microstructures, structure-property relationships and processing accessible to a holistic computational materials science description and prediction with the aim of reaching quantitative predictive quality.  
The overarching challenge behind this approach lies in obtaining a complete and closed simulation description of the entire manufacturing chain and the final product's performance when in service.

Materials for which a complete and quantitative computational description is not reached will in future most likely be excluded from use in commercial applications at least in safety relevant parts.

The freeware DAMASK simulation package is a flexible and hierarchically structured model of material point behavior for the solution of elastoplastic boundary value problems along with plasticity, twinning, martensite formation, softening, damage, diffusive phase transformation, transport and thermal physics. Its main purpose is the simulation of crystal plasticity and the associated phenomena together with multiphasics-type transformation and transport phenomena within a finite-strain continuum mechanical framework.

You can get DAMASK here.

The twinning-induced plasticity (TWIP) effect enables designing austenitic Fe-Mn-C- based steels with >70% elongation at an ultimate tensile strength >1 GPa. These steels are characterized by high strain strain-hardening due to the formation of twins and complex dislocation substructures which that dynamically reduce the dislocation mean free path. Both mechanisms are governed by the stacking-fault energy, which depends on the chemcial composition. This connection between composition and substructure renders these steels ideal model materials for theory-based alloy design: Ab initio-guided elemental composition adjustment is used to tune the stacking-fault energy, and thus, the strain-hardening behavior for promoting the onset of twinning at intermediate deformation levels where the strain-hardening capacity provided by the dislocation substructure gets exhausted. In this ICME project we conduct thermodynamic simulations and use the results in constitutive models. Also we couple these studies with electron microscopy and combinatorial methods that enable validation of the strain-hardening mechanisms.