Multiscale Modeling for the Optimization of the Microstructures and Properties of Intermetallic Alloys

Dear Colleagues,

Intermetallics currently outperform conventional alloys in high-temperature applications due to their higher melting points, mechanical strength, and wear resistance. However, these superior properties come at the price of limited room-temperature ductility, creating the demand for further microstructure optimization. Scale-bridging modeling approaches are ideal for understanding microstructure–property relationships and relating experimental observations to the underlying microscopic processes. Therefore, this Special Issue aims to provide a knowledge resource in this field by publishing recent contributions from the modeling and simulation community that help to progress our current understanding of the microstructure–property relationships across the length and/or time scales of intermetallic alloys and compounds.

We invite innovative numerical research work that is purely computational or combined with experiments, which advances our understanding of the interrelationships among the macroscopic and mesoscopic behaviors and the microscopic processes of intermetallic compounds, as well as other advanced complex metallic alloys, such as metallic glasses and high-entropy alloys. We welcome contributions focusing on, but not restricted to, the following topics:

• Modeling and simulation of the thermomechanical behaviors of microstructures in intermetallic systems;
• Simulations of microstructure evolution and phase stability (phase-field simulations, CALPHAD);
• Numerical simulations which address the relationship between mechanical and functional properties and the microstructure at all length scales, e.g., by means of continuum plasticity, crystal plasticity, discrete dislocation or molecular dynamics simulations, and ab-initio calculations;
• Numerical modeling that provides a deeper understanding of experimental observations;
• Time- and/or length-scale-bridging modeling which explicitly connects processes on different scales and thereby promotes the formulation of effective theories;
• Simulation approaches deploying machine-learning- and data-driven methods to explore microstructure–property relationships

Dr. Rebecca Janisch
Dr. Hariprasath Ganesan
Guest Editors

Manuscript Submission Information

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• intermetallics
• complex alloys
• numerical modeling
• multiscale simulations
• structure–property relationships