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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Building an ICME Infrastructure: Developing Tools that Integrate Across Length and Time Scales to Accelerate Materials Design
Presentation Title Enabling Connection of Online Simulation Tools and Databases:
Author(s) Sam Reeve, David Guzman, Ben Haley, Karthik Guda Vishnu, Austin Zadoks, Gustavo Javier Rico, Alejandro Strachan
On-Site Speaker (Planned) Sam Reeve
Abstract Scope The cyberinfrastructure provides powerful possibilities to build ICME workflows combining resources within nanoHUB, as well as connecting to outside infrastructures. Any user can use (and create) simulation tools entirely within web browsers, utilizing simple graphical user interfaces, uncertainty quantification frameworks, and connection to online databases. Recently deployed support for Jupyter notebooks further extends options, allowing users to modify existing tools with scripting languages (often Python). Moreover, these notebooks enable connection of multiple nanoHUB tools. We describe examples for atomistic simulation: density functional theory (DFT) and molecular dynamics (MD). The first set includes tools capable of extracting structures and properties from the Materials Project DFT database and by extension, the experimental ICSD database; connecting DFT tools with electronic transport tools; and high-throughput, automated DFT calculations. The second set shows tools with connection to the OpenKIM interatomic model database, as well as tools enabling molecular builder and MD simulator integrations.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


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Challenges in Multiscale Modeling of Emergent Phenomena in Solid Mechanics
Conceptual and Computational Challenges in Multiscale Modeling
Coupled Crystal Plasticity-phase Field Method to Model Crack Initiation and Propagation in Ti64 Alloys.
Data Science and Informatics: Key Integrators of Multiscale Experiments and Multiscale Models in ICME
Differences between Measured and Simulated Elastic Strain States Using High Energy X-ray Diffraction in Titanium Using Crystal Plasticity Models
Enabling Connection of Online Simulation Tools and Databases:
Gaps in Multiscale Modeling to Address Mechanical Properties of Metal Alloys
Integrated Computational Materials Engineering (ICME) in Support of Business Decision Making and Open Innovation Through Interdisciplinary Collaboration.
Integrating Materials Microstructure Information into Engineering Design and Manufacturing
Integration of ICME Tools for the Design of Co-base Single Crystals
Making Materials Science Resources Discoverable and Accessible with the NIST Materials Resource Registry
Modeling Plastic Anisotropy of Textured Polycrystalline Materials
Modeling the Microstructural Evolution and Yield Strength in an Advanced Die Casting Aluminum Alloy
Need for Uncertainty Quantification in Multiscale Materials Modeling Need for Uncertainty Quantification in Multiscale Materials Modeling
Prediction of Hole Expansion Ratio Using Microstructure Based Dual-scale Finite Element Approach
Quantitative Approaches to Identification and Characterization of Microtexture Regions in Titanium Alloys
TAMMAL : High throughput Materials Design Suite
TESSRA: A Cloud-based Multiscale Platform for Modern Alloys Design
The Materials Commons: A Collaboration Platform and Information Repository for the Global Materials Community
The PRISMS Framework: An Integrated Multi-scale Capability for Accelerated Predictive Materials Science
Uncertainty Quantification and Propagation through CALPHAD Thermodynamics and Integrated Computational Materials Engineering (ICME)
Yield Stress, Proportional Limit: Do They Exist?

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