CALPHAD in the Cloud

In this program, QuesTek Innovations LLC, a leader in the field of integrated computational materials engineering (ICME), proposes to develop universal and extensible standards for storing and passing chemical thermodynamic data (both experimental and theoretical) and chemical thermodynamic models fit to these data using a calculation of phase diagrams (CALPHAD) approach. QuesTek will work with Citrine Informatics to enable web-based storage and sharing of these thermodynamic data in the Citrination platform. QuesTek will combine these standards and web- based data-store with a web-interface to (existing) open-source CALPHAD software to enable cloud-based fitting of CALPHAD thermodynamic models to collected data and cloud-based calculations of thermodynamic quantities. QuesTek will work with Citrine to develop machine-learning approaches to automate the fitting of CALPHAD thermodynamic models to large quantities of thermodynamic data. QuesTek will develop a methodology for explicitly propagating the uncertainty of thermodynamic data through the model fitting to capture uncertainty in derived thermo- chemical quantities, which will be integrated into QuesTek’s DARPA-AIM efforts to predict and manage variability and uncertainty in materials design. In the Phase I effort, QuesTek will develop universal standards for chemical thermodynamic data and CALPHAD thermodynamic models and make these standards available via the web-based Citrination platform. The standards will take into account the meta-data required for a set of thermodynamic measurements to be used in fitting a CALPHAD database, the uncertainty of the measured thermodynamic quantities, and the uncertainty in the fitted CALPHAD model parameters. In Phase II of this program, QuesTek will connect these universal standards for chemical thermodynamics with web-based CALPHAD thermodynamic software. The combination of (i) a web-based data-store of thermodynamic data, (ii) a web-based data-store of thermodynamic models, and (iii) web-based CALPHAD software provides opportunities for a wide variety of advances in ICME methodologies by researchers in academia, industry, and government. This combination of web-enabled thermodynamic tools will advance the Material Genome Initiative’s (MGI) goal of enhancing the rate of breakthroughs in complex materials design.