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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium ICME Infrastructure Development for Accelerated Materials Design: Data Repositories, Informatics, and Computational Tools
Presentation Title Data Structures and Algorithms for Thermodynamic and Related Data in the Open Calphad Software System
Author(s) Bo Sundman, Ursula R Kattner, Mauro Palumbo, Suzana G Fries
On-Site Speaker (Planned) Bo Sundman
Abstract Scope The OpenCalphad software has been developed during a few years and is now available as a tool for thermodynamic calculations to material scientists. The main features of OpenCalphad are described in (1). The recent developments for property and phase diagram calculations will be presented and in particular the methods for storing and retrieving data from databases for different kinds of models as well as their use in calculations will be discussed. Some proposals to meet the need for developing a standard method to transfer data and results between different software for use in various applications will be made. This concerns not only thermodynamic data and model parameters but all kinds of materials properties that depend on temperature, pressure and composition for each phase in a material. (1) Sundman et al., "A free thermodynamic software", in Integrating Materials and Manufacturing Innovation, 4:1 (2015).
Proceedings Inclusion? Planned: A print-only volume

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3D Digital Representations of Knitted Textile Architectures
An ICME Approach to Generation Three Advanced High Strength Steel Development
An ICME Approach to the Investigation of the Relationship between Processing Parameters and Microstructure Development in an Extruded ZE20 Magnesium Alloy
An Integrated Model for Prediction of Yield Stress in Al-7Si-Mg Cast Alloys
Analytics on Large Microstructure Datasets Using 2-pt Statistics
Assessing the State of Manufacturing Process Data and its Potential as a Shared Resource for ICME
Automated Convergence Checks with the Python Based Workbench PyIron
D2C – Converting and Compressing Discrete Dislocation Microstructure Data
Data Curation and Exchange the Easy Way: Modular Data Models and Automated Capture
Data Structures and Algorithms for Thermodynamic and Related Data in the Open Calphad Software System
Development of Common Materials Classification Terminology to Enhance Discoverability, Exchange, and Reuse of Data
Evaluating Image Texture Recognition Algorithms for Generic Microstructure Characterization
Experiences with ICME Information Infrastructures for Applying Materials Models in Sequence to Give Accurate Macroscopic Property Prediction
Genomic Data Infrastructure for Computational Materials Design
Magpie: A Materials-Agnostic Platform for Informatics and Exploration
Materials Data Curation System
Materials Data Management and Chaining of Multiprocess Modeling under the Framework of ICME
Microstructural Modeling of Dynamic Intergranular and Transgranular Fracture Modes in Crystalline Alloys
MIDAS: A Workflow Tool for Improving Materials Strength Modeling
PRISMS: An Integrated Predictive Multi-Scale Capability for the Materials Community
Spectral Database Solutions to Elasto-viscoplasticity within Finite Elements
Statistical Characterization of Microstructure-sensitive Models Applied to Engineering Components
The Materials Data Facility - Data Services to Advance Materials Science Research
Towards an ICME Methodology: Current Activities in Europe
Towards Better Efficiency and Accuracy: Data Mining for Prediction and Optimization in Materials System Design
Web Based Nano-materials Design Platform for Li Ion Battery

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