CALPHAD in the Cloud
- QuesTek Innovations, LLC, Evanston, IL (United States)
Chemical thermodynamics forms the cornerstone of material science and engineering and plays a key role throughout the materials design process. Designing new materials using an Integrated Computational Materials Engineering (ICME) approach begins with the use of chemical thermodynamics in the form of phase diagrams to identify material concepts for further exploration. Designing new materials using an ICME approach ends with the use of chemical thermodynamics in the form of numerical process—structure models that enable optimization and sensitivity analysis of a material’s properties with respect to process conditions. Because the ICME design approach is so dependent on chemical thermodynamics, a design is only as good as the thermodynamic data and models upon which the design is based. To enable the more rapid discovery and design of novel materials, in this SBIR program, QuesTek Innovations LLC, a global leader in the field of ICME, developed a methodology and software suite for applying Bayesian statistics to fit CALculation of PHAse Diagrams (CALPHAD)-based thermodynamic databases to quantify, store, and propagate the uncertainty in the chemical thermodynamic models. Built off the success of the Phase I program, the QuesTek team accomplished the mathematical framework of CALPHAD Uncertainty Quantification (UQ) and developed a unified solution with software tools to facilitate multi-step CALPHAD UQ workflows in the Phase II program. A peer-reviewed journal article has been published on the JOM to introduce scientific achievements established in this DOE SBIR program, entitled: CALPHAD Uncertainty Quantification and TDBX. Part of the software developed under this program has been open-sourced on GitHub under the official QuesTek organization account (github.com/questek/qt-tdbx-demo). A cloud-based platform has been developed to implement CALPHAD and CALPHAD UQ tools in a web-based user experience. CALPHAD UQ has been an active topic of research in the materials design community, drawing attention from many institutes and top researchers in the US. For example, at the Chicago Hierarchical Materials Design (CHiMaD) center there exists a group of Uncertainty Quantification of Phase Equilibrium and Thermodynamics, consisting of top scientists from the Northwestern University, Argonne National Lab, NIST, and the industry (including QuesTek). What QuesTek established in this DOE SBIR program will accelerate research on this topic from academia, the government, and industry. Digital transformation has been a major trend in the era of Industry 4.0. A cloud infrastructure for materials design, development, and qualification is essential for a subset of Industry 4.0, i.e., the so-called Materials 4.0, which requires digitization and machine interfacing among various materials-related workflows. The cloud-based platform developed under this DOE SBIR program with CALPHAD-based materials simulation capabilities forms the foundation of such a Materials 4.0 software infrastructure.
- Research Organization:
- QuesTek Innovations, LLC, Evanston, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- SC0017234
- OSTI ID:
- 1797566
- Type / Phase:
- SBIR (Phase II)
- Report Number(s):
- DOE-QT-17234
- Country of Publication:
- United States
- Language:
- English
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