Facilitators:  Alicia Kim (UCSD) and Abigail Hunter (LANL)

Traditionally, multi-scale modeling approaches have come from the bottom-up, connecting atomic scales to meso-scales to macro and continuum-scales.  The scope of this working group is to take a different perspective, coming at the design problem from the top-down.  When starting at the largest of length scales, or the macroscale, the overall structural or device performance is critical and is, in general, unknown. This is particularly challenging as nonlinear, coupled multiphysics, and composite materials are involved.  Continuing down in scale, engineering or designing materials with specific behavior or mechanical response can have great impact on overall device performance.  Reliable materials-by-design approaches could open the door for new and optimized material-structural systems.  Using these ideas as the starting point, focus of discussion will be on available strategies that can be utilized to optimize and design the novel materials with the desired performance for any given application.

  • This will require truly predictive modeling approaches that can address complex material-structural systems and boundary conditions. Examples may include systems with many components (e.g. multiple principal element alloys, complex device designs), materials with inherent defects present (e.g. boundaries, damage, interstitials, etc.), or multiphysics multifunctional materials.  Additionally, understanding and predicting material response under coupled and/or complex environments (e.g., high strain rate and high pressure, or standard loading conditions in corrosive environments).
  • Optimization strategies are key to achieving true materials-by-design in an unintuitive and challenging design space. The design space offered by material-structural systems is unprecedently large and the computational efforts to explore this expanded design space are hugely challenging.