Data Structures and Workflows for ICME

Abstract

Integrated computational materials engineering (ICME) represents a grand challenge within materials research and development. Effective ICME involves coupling materials characterization and experimentation with simulation tools to produce a holistic understanding of the materials system, promising to accelerate the materials development enterprise. Under the Center of Excellence on Integrated Materials Modeling (CEIMM), significant strides were made in developing state-of-the-art experimental methods and simulation techniques for interrogating material structure and behavior across multiple scales. In parallel to these method developments, several advances were made in designing data structures and workflow tools that possess the required flexibility and extensibility to operate on the data produced by such advanced methods. Such software tools are a critical enabling component for effective ICME; the National Academy of Sciences noted cyberinfrastructure as a crucial factor for ICME, to include databases, software, and computational hardware [1]. Additionally, these tools enable workflows that properly integrate models and experimentation at each stage of the materials development lifecycle. Figure 1 schematically shows such a workflow for optimization of microstructure and properties in a titanium forging.