The vision of complex alloy design via integrated modeling and simulation has become a mission due to enormous physical modeling initiatives and rapidly increasing computing power. In the framework of computational materials engineering—whose main target is the predictive power in the coupling of modeling on different scales, from nanoscale (e.g., crystal structures, atomic ordering, clustering) up to macroscale (e.g., creep, crack formation)—the emergence of models for microstructural evolution trends involving local chemical and microstructural changes and interfaces has become feasible. Our modeling activities constitute puzzle pieces toward the realization of the dream of a fully integrated, predictive computational materials design.

Predictive simulation of materials behavior requires a physically appropriate integrated modeling base, consisting of thermodynamics, the kinetics of alloy phase transformations, models for the evolution of the microstructure, crystal plasticity modeling such as dislocation dynamics, and models for the evaluation of mechanical properties.