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S6. Computational Design of Electronic Materials



Given the pressing requirements for new high-performance electronic materials to meet important application needs, computational methods are required to understand unusual phenomena and to design new classes of materials. Computational exploration of properties of novel materials has potential to mitigate costs, risks, and time involved in preparing and testing potentially useful materials, and could yield valuable insights into the fundamental factors underlying material behavior.  Moreover, such computational design efforts form the core of the Materials Genome Initiative. This symposium will bring together materials scientists and engineers from academia, industry, and national laboratories to discuss the current state-of-the-art (and future outlook) within various types of materials modeling and incorporated experiments and materials informatics efforts, aimed primarily at electronic materials.


Proposed Session Topics

  • Materials by design: computational and/or experimental emerging strategies for searching, designing, and discovering new electronic materials
  • High-throughput data generation and screening via first principles and other computations
  • Modeling at different (and across) scales (first principles, force fields, phase field, etc.)
  • Novel phenomena at interfaces and heterostructures: interface driven functional materials
  • Low-dimensional systems (quantum dots, nanowires, graphene, and related systems)
  • Theoretical challenges and development of accurate description of defects and interface properties
  • Electronic and/or thermal transport in electronic materials and low-dimensional structures

Symposium Organizers

  • Mina Yoon, Oak Ridge National Laboratory, USA
  • Wolfgang Windl, Ohio State University, USA
  • Ghanshyam Pilania, Los Alamos National Laboratory, USA
  • James Rondinelli, Northwestern University, USA
  • Emmanouil Kioupakis, University of Michigan, USA


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