Multidisciplinary University Research Initiative

Managing the Mosaic of Microstructure

Support: AFOSR FA9550-12-1-0458

Program Overview

The ability to digitally design materials with microstructures optimized to achieve desired properties, is one of the long term goals of the materials field. Simulation-based materials design has the potential to dramatically reduce the need for expensive down-stream characterization and testing. However, this requires reliable algorithms and methodologies that incorporate variability and uncertainty in the design process, and are validated against physics-based models and experiments. Achieving the “digital design” goal requires the creation of a number of new methodologies that rely on the expertise of several research communities outside the materials field. The team we have assembled for this MURI program has broad expertise in experimental microstructure characterization, mathematical theory of microstructure, and design and informatics, and represents a microcosm of a computationally-integrated multi-university research and development laboratory.

This MURI program is carried out with Carnegie Mellon University as the lead organization, with six external universities are partners: Purdue University, Northwestern University, Caltech, Georgia Tech, University of Michigan, and University of Minnesota. The principal aim of our program is to create advanced methodologies for quantitative microstructure-property analysis and length scale bridging design, and efficient measurement of structure/time evolution, all implemented using optimized modeling and data mining techniques on HPC and multi-core platforms. The program will deliver algorithms for 3D reconstructions, optimization of microstructures, data storage and retrieval, among others; new mathematical models for microstructure-property relations in materials, a new thin-manifold description of material microstructures; and methodologies/frameworks for microstructure sensitive design as well as experimental validation of process design.

Program Summary

We have identified three Grand Challenges around which our research efforts are built:

(1) We aim to establish a standardized methodology, grounded 
in sound mathematics, for acquiring, storing, analyzing, modeling, and querying “beyond 3-D” materials data, taking full account of the potential sparsity of such data as well as the associated uncertainties and variabilities; 
(2) We aim to employ advanced stochastic/probabilistic models that allow not only for the description of the “average” microstructure, but also for the inclusion of rare events (large deviations), and to set up the proper data structures to enable such a stochastic description; and 
(3) We aim to employ advanced data mining approaches, constrained by accurate mathematical models and accounting for variability, to instantiate large numbers of digital microstructures to search for an optimal microstructure and its process path, to achieve a desired property combination. 

These challenges will be approached in three research thrusts: Representation of structure and time evolution in microstructures; mathematical quantification of microstructures for bridging scales; and multi-scale materials design using informatics. We will focus our research on particular multiferroics (Ni2MnGa), on dendritic microstructures (in Al-Cu), and on materials with large numbers of internal interfaces (Ni-based super alloys and α–β Ti alloys) and based on them create computational methods and data structures that are sufficiently flexible to encompass all important materials classes.