4th World Congress on Integrated Computational Materials Engineering (ICME 2017): Integration Framework and Usage - IIA
Program Organizers: Paul Mason, Thermo-Calc Software Inc.; Michele Manuel, University of Florida; Alejandro Strachan, Purdue University; Ryan Glamm, Boeing Research and Technology; Georg J. Schmitz, Micress/Aachen; Amarendra Singh, IIT Kanpur; Charles Fisher, Naval Surface Warfare Center

Wednesday 10:30 AM
May 24, 2017
Room: Salon II, III
Location: Ann Arbor Marriott Ypsilanti at Eagle Crest

10:30 AM  
Improving Manufacturing Quality Using Integrated Computational Materials Engineering: Dana Frankel1; Nicholas Hatcher1; David Snyder1; Jason Sebastian1; Gregory Olson1; Gregory Vernon2; Wesley Everhart2; Lance Carroll2; 1QuesTek Innovations LLC; 2Honeywell Federal Manufacturing & Technologies
     The prediction of materials properties and their variation within a specification or design space is key in ensuring reliable production uniformity. To capture the complex mechanisms that underpin materials’ performance, processing-structure-properties links are established using a “systems design” approach. QuesTek has previously utilized multi-scale ICME modeling methodologies and tools (e.g., CALPHAD thermodynamic and kinetic databases, solidification models, strength models, etc.) and advanced characterization techniques to design advanced materials with improved performance. This work focuses on building an ICME infrastructure to predictively model properties of critical materials for energy and defense applications by optimizing existing materials, performing calculations to quantify uncertainty in material properties, and defining target specification ranges and processing parameters necessary to ensure design allowables. Starting with austenitic stainless steels (SS304L) and moving to soft magnetic alloys (Hiperco 50), metal powders for additive manufacturing (AlSi10Mg and Ti-6Al-4V), and glass-ceramic-to-metal seals (Elan/Paliney), we show how these ICME techniques can be used to optimize the manufacturing process of these materials. These efforts provide pathways to novel, fully optimized alloys and production processes using the Accelerated Insertion of Materials (AIM) methodology within ICME. The AIM method will be used for probabilistic properties prediction from material and process variables (e.g., chemistry and processing route) to enable rapid and cost-efficient process optimization. The Department of Energy’s Kansas City National Security Campus is operated and managed by Honeywell Federal Manufacturing & Technologies, LLC under contract number DE-NA0002839.

10:50 AM  
Creating an Integrated Collaborative Environment for Materials Research: Matthew Jacobsen1; Mark Benedict2; Bryon Foster2; Charles Ward2; 1USAF/AFRL; 2Air Force Research Laboratory
    The Integrated Collaborative Environment (ICE) is an emerging ICME cyberinfrastructure that provides a web-based federated software architecture supporting group and project spaces within which researchers can easily organize, share, and collaborate on the results of their experimental and computational efforts. It seamlessly connects researchers with experimental and computational resources for easy generation, collection, and storage of digital data to provide instant access to results with no intermediate transfers. It contains a robust Application Programming Interface (API) for federating any number of applications and repositories in a secure, efficient, and scalable manner. Persistent identifiers, extensive metadata, and object models are used to ensure historical research data are discoverable, interpretable, and reusable. The architecture is designed to be modular and agile for rapid deployment and expansion across disparate organizations. It comprises a number of open-source, commercial, and non-commercial software packages that provide the specific functionality needed to meet the large number of system requirements. The authors will provide an overview of the successful launch of functionalities such as digital workflow management, equipment integration, and object modeling. Additionally, a showcase of emerging developments in Internet of Things (IoT) technology, virtualization for modeling and simulation execution and tracking, and a communal marketplace for the exchange of tools, scripts, and applications will be provided. Finally, a plan for addressing the recent explosion of potential collaborative use cases between ICME organizations will be examined.

11:10 AM  Invited
The PRISMS Framework: An Integrated Predictive Multi-Scale ICME Capability for the Global Materials Community : John Allison1; 1The University of Michigan
    The Center for PRedictive Integrated Structural Materials Science (PRISMS) is a major Materials Genome Initiative effort creating a unique scientific framework for accelerated predictive materials science. We envision that the PRISMS Framework will enable the rapid insertion of the latest scientific knowledge into next generation ICME tools. There are three key elements of this framework. This first is a suite of high performance, open-source integrated multi-scale computational tools for predicting microstructural evolution and mechanical behavior of structural metals. The second is The Materials Commons, a knowledge repository and virtual collaboration space for curating, archiving and disseminating information from experiments and computations. The third element of the PRISMS framework is set of integrated scientific “Use Cases” in which these computational methods are tightly linked with advanced experimental methods to demonstrate the ability of the PRISMS framework for improving our predictive understanding of magnesium alloys, in particular precipitate evolution and the influence of microstructure on monotonic and cyclic mechanical behavior. This talk will review the Center’s progress, plans and opportunities for collaboration.

11:30 AM  
The Materials Commons: A Collaboration Platform and Information Repository for the Global Materials Community: Glenn Tarcea1; Brian Puchala1; H. Jagadish1; Margaret Hedstrom1; Emmanuelle Marquis1; John Allison1; 1University of Michigan
    Accelerating the pace of materials discovery and development requires new approaches and means of collaborating and sharing information. To address this need, we are developing the Materials Commons, a collaboration platform and information repository for use by the structural materials community. The Materials Commons has been designed to be a continuous, seamless part of the scientific workflow process. Researchers upload the results of experiments and computations as they are performed, automatically where possible, along with the provenance information describing the experimental and computational processes. Using a rich and powerful data model and provenance, the Materials Commons can reveal processing-structure-property relationships and enable the construction and validation of constitutive and process models. The Materials Commons website provides an easy-to-use interface for uploading and downloading data and data provenance, as well as for searching and sharing data. This paper provides an overview of the Materials Commons. Concepts are also outlined for integrating the Materials Commons with the broader Materials Information Infrastructure that is evolving to support the Materials Genome Initiative.

11:50 AM  
Towards Bridging the Data Exchange Gap Between Atomistic Simulation and Larger Scale Models: David Reith1; Mikael Christensen1; Walter Wolf1; Erich Wimmer1; Georg Schmitz2; 1Materials Design; 2MICRESS group at Access e.V.
     The origin of most materials properties is rooted in the atomic scale. A detailed microscopic understanding of the physics and chemistry is thus mandatory for successful computational materials engineering. The MedeA computational environment provides a very efficient tool to perform atomistic simulations to predict materials properties from the fundamental interactions effective at the nanoscale. Nevertheless, many interactions and processes occur at much larger time and length scales, that need to be studied with microscale and macroscale models, as exemplified by the multiphase field tool MICRESS. The predictive power of these larger scale models can be greatly increased by augmenting them with atomistic simulation data. The notion of per phase-properties including their anisotropies provides e.g. the key for the determination of effective properties of multiphase materials. The key goal of the present work is to demonstrate the interoperability between atomistic and larger scale models using a data centric approach, in which the “interface” is provided by means of a standardized data structure based on the hierarchical data format HDF5. The example HDF5 file created in Ref. [1], describing a three phase Al-Cu microstructure, is taken and extended to include atomistic simulation data of the Al-Cu phases, e.g., heats of formation, elastic properties, interfacial energies etc. This is pursued with special attention on using metadata to increase transparency and reproducibility of the data provided by the atomistic simulation tool MedeA. [1] Georg Schmitz et al., Sci. Technol. Adv. Mater. 17 (2016) 411

12:10 PM  
A Flowchart Scheme for Information Retrieval in ICME settings: Georg J. Schmitz1; 1Micress/Aachen
    Interoperability between models implies the need for a flow of information and also a timing of different operations. Getting such workflows well-defined, operational and extendable needs some structural considerations. An instructive approach is seen in decision making workflows, where flowchart tools are used to control and steer the workflow. The proposed flowchart scenario is based on the description of a system state and its evolution by phenomena occurring at all scales. The system state defines the properties which can be extracted from the system state information. A generic classification of models is proposed being based on the functionality of the physics equation like (i) Evolution equations, (ii) Property equations, (iii) Balance equations, and (iv) Conservation equations. Evolution models –EVOLVERS - turn the actual state into a new state at a later time and accordingly change the state. Tools extracting desired properties from as state are called EXTRACTORS. They do not alter the state and thus can operate in parallel to EVOLVERS. Balance type equations allow describing aspects of the equilibrium state thus providing criteria e.g. for the termination of EVOLVERS. Above tools have to be complemented by INPUT/OUTPUT and especially by DECISION tools allowing steering the workflow. The presentation will provide first examples of flowcharts being applied to information retrieval in ICME settings. The research leading to these results has been performed within the ICMEg project and has received funding from the European Union Seventh Framework Programme (FP7/2007-2011] under grant agreement n 6067114 .

12:30 PM Break