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A - Advances in Materials Theory for Multiscale Modeling


Michael Zaiser
(University of Erlangen-Nuremberg, Germany)
Stefano Zapperi
(Università degli Studi di Milano, Milano, Italy)
Bob Svendsen
(RWTH Aachen University, Max-Planck-Institut für Eisenforschung GmbH, Germany)
Markus Lazar
(Darmstadt University of Technology, Germany)
Sinisa Mesarovic
(Washington State University, USA)
Anter El-Azab
(Purdue University, USA)


Understanding the structure of materials and structure-property connections are key materials research goals for which the materials community uses experiments, theoretical modelling, and computations in concert. Advancing materials simulation toolkits also require continued development of theoretical models concepts. In addition, in this era of data-driven materials research, theory serves as a basis for both encoding and generating materials data at various scales. Theory will thus continue to play a major role in advancing materials science, not only at the level of developing mathematically tractable models describing the ever increasing complexity of materials but also in enabling predictive and data-driven research. With this mind, we propose a symposium to bring together the part of the materials modeling community focusing on advancing the frontier of materials theory. We envision theoretical contributions addressing questions like: Why certain materials science areas are progressing slowly in spite of their importance, for example, mesoscale plasticity and radiation effects in materials? How to develop better multiscale modeling strategies based on advanced theoretical concepts? What are the bottlenecks in the field; do such bottlenecks represent aspects of materials problems complexity or needs for levels of theoretical innovations that are not yet available? What roles mathematics, physics and chemistry play in enabling theoretical advancements in materials science? What are the theoretical challenges facing the field of computational modeling of materials? To maintain focus and have a concrete outcome of this symposium, theoretical contributions are invited in several areas of materials modeling, including atomic scale, spatial and temporal coarse graining theory, mesoscale complexity and microstructure evolution, phase changes, and mechanics. Through the discussion of such topics, the hope is to advance theoretical thinking side by side with computational thinking in the context of multiscale modeling of materials.

Invited speakers

  • "Design of patchy nanoparticles via the self-assembly of triblock terpolymers in selective solvents"
  • By Eliot Fried, Okinawa Institute of Science and Technology, Japan
  • "Mathematical challenges for a mesoscale theory of dislocations"
  • By Thomas Hochrainer, Technical University of Graz, Austria
  • "Pattern formation in doubly curved thin shells"
  • By Eleni Katifori, University of Pennsylvania, USA
  • "Challenges and gaps in length and time scaling of dislocation models"
  • By David McDowell, Georgia Institute of Technology, USA
  • "Atomistic to continuum: coarse-graining in and out of equilibrium"
  • By Celia Reina, University of Pennsylvania, USA
  • "Effective Transport Properties of Polycrystalline Materials"
  • By Katsuyo Thornton, Michigan, USA
  • "Bridging the chasm between phenomenological theories and electronic structure"
  • By Anton van der Ven, University of California Santa Barbara, USA
  • "Parameters to consider in the modelling of dislocation boundary evolution"
  • By Grethe Winther, Technical University of Denmark