Integrated Computational Materials Engineering - Integrating Models

Integrating Models

Model integration takes several forms, including the following:

• Small scale models calculate material properties, or relationships between properties and parameters, e.g. yield strength vs. temperature, for use in continuum models
• CALPHAD computational thermodynamics software predicts free energy as a function of composition; a phase field model then uses this to predict structure formation and development, which one may then correlate with properties.
• An essential ingredient to model microstructure evolution by phase field models and other microstructre evolution codes are the initial and boundary conditions. While boundary conditions may be taken e.g. from the simulation of the actual process, the initial conditions (i.e. the initial microstructure entering into the actual process step) involve the entire integrated process history starting from the homogeneous, isotropic and stress free melt. Thus - for a successful ICME - an efficient exchange of information along the entire process chain and across all relevant length scales is mandatory. The models to be combined for this purpose comprise both academic and/or commercial modelling tools and simulation software packages. To streamline the information flow within this heterogeneous variety of modelling tools, the concept of a modular, standardized simulation platform has recently been proposed. A first realisation of this concept is the AixViPMaP® - the Aachen Virtual Platform for Materials Processing.
• Process models calculate spatial distribution of structure features, e.g. fiber density and orientation in a composite material; small-scale models then calculate relationships between structure and properties, for use in a continuum models of overall part or system behavior
• Large scale models explicitly fully couple with small scale models, e.g. a fracture simulation might integrate a continuum solid mechanics model of macroscopic deformation with an FD model of atomic motions at the crack tip
• Suites of models (large-scale, small-scale, atomic-scale, process-structure, structure-properties, etc.) can be hierarchically integrated into a systems design framework to enable the computational design of entirely new materials. A commercial leader in the use of ICME in computational materials design is QuesTek Innovations LLC, a small business in Evanston, IL co-founded by Prof. Greg Olson of Northwestern University. QuesTek's high-performance Ferrium® steels were designed and developed using ICME methodologies.