Prof. Dr.-Ing. habil. Dierck Raabe

MPI für Eisenforschung GmbH
Abt. Mikrostrukturphysik und Legierungsdesign

on "Theory-guided design of materials, microstructures and processes"

Zoom-Meeting
https://us02web.zoom.us/j/83143672752?pwd=VGhtcG1qT1dIMEdQT0ExUE1hV1FMdz09
 
Meeting-ID: 831 4367 2752
Password: 121359

Abstract

The design of new materials, microstructures and manufacturing processes has over millennia been based on try-and-error.

Atomistic and continuum simulation and solution methods have today matured into a backbone position of materials science, enabling the community to discover and improve advanced materials and processes on the basis of theory instead of empirical rules. This duality is currently being challenged and partly dissolved by the increasing use of artificial intelligence methods applied to large data sets. This synergy may not only lead to new discoveries by way of high-dimensional brute-force interpolation but also to new theoretical insights and improved models of materials.

Under this contextual umbrella the lecture presents several approaches of applying theory in its different manifestations (atomistic simulations, continuum and mean field models, machine learning) to something so practical and complex as materials. The lecture will also address how and where the interplay of theory with advanced characterization and processing leads to faster success in revealing new basic mechanisms, structures and chemical features.

Among the examples are the interplay of structure and chemistry at lattice defects addressed by atomistic characterization and mean field thermodynamics; the discovery of metastable high entropy alloys by combining combinatorial metallurgy and density functional theory calculations; and the microstructure design of damage-tolerant engineering alloys by crystal plasticity simulations and machine learning.

The lecture will also dwell on how to close the feedback loop from theory back to synthesis and processing by defining sensible entry points for theory-guided control over the manufacturing chain. The latter point is considered an essential asset in future scenarios as only those material discoveries that find their way into reproducible applications will finally serve the broader goal to serve society, safety and sustainability.