DIMAGIC: Data Infrastructure for Materials Genome with Innovation and Certification

ABSTRACT: Present CALPHAD software tools do not address data heterogeneity and fragmentation challenges in a way conducive to the feasible development and maintenance of high-quality databases of more than, perhaps, 5 or 6 components, yet alloy systems of commercial interest can easily reach 12-15 components. We propose to use a newly developed thermodynamic software engine and new algorithms to demonstrate a time reduction, generalizable to all multi-component systems, in the CALPHAD assessment of Ni-Al-Co-Cr compared to existing methods. We further propose to use a data format in development at NIST to store the data and metadata associated with the inputs and outputs of the thermodynamic models, including explicit encoding of the uncertainty information associated with both the input data and the fitted parameters. The proposed system will be commercialized as a data-centric, cloud-based service for scientists and engineers working with or using thermodynamic data.; BENEFIT: The anticipated results of this project are that software and data infrastructure will be developed to enable rapid assessment and re-assessment of multi-component thermodynamic systems. This foundational work will facilitate the development of databases for other properties of materials, such as elastic, electrical and magnetic properties. The route to commercialization from this Phase I effort will be straightforward, with immediate first steps including the scaling up of the database infrastructure to handle a greater number of records and queries as well as a build-up of data and assessments for the higher-order systems.