Integrated computational materials engineering

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Integrated Computational Materials Engineering (ICME) is an approach to design of products and the materials which comprise them by linking materials models at multiple lengthscales. The key words in the acronym are "Integrated", involving integrating models at multiple length scales, and "Engineering", signifying industrial utility. The focus is on the materials, i.e. understanding how processes produce material structures, how those structures give rise to material properties, and how to select materials for a given application.

This approach links together modeling methodologies such as:

Finite element, finite volume and finite difference partial differential equation solvers to model continuum phenomena such as solid mechanics and transport phenomena at large (1mm to many meters) scales
Phase field models of phase transitions and microstructure formation and evolution on nanometer to millimeter scales
Monte Carlo (MC) and kinetic Monte Carlo (KMC) models of low-energy configurations of atoms or particles on nanometer to millimeter scales
Molecular dynamics (MD) models of atomic motion on nanometer scales
Density functional theory (DFT) models of electron orbitals and bonding on angstrom to nanometer scales
Computational thermodynamics for prediction of equilibrium phase diagrams and even non-equilibrium phases.
Databases of processing parameters, microstructure features, and properties from which one can draw correlations at various length scales

1 Integrating models
2 See also
3 External links
4 References

[edit] 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
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.
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 doformation with an FD model of atomic motions at the crack tip