High Throughput Computational Framework Of Materials Properties For Extreme Environments Email Page
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Performer: Pennsylvania State University
ESPEI-2.0 software stack.
ESPEI-2.0 software stack.
Website: Pennsylvania State University
Award Number: FE0031553
Project Duration: 12/15/2017 – 12/14/2020
Total Award Value: $937,836
DOE Share: $749,934
Performer Share: $187,902
Technology Area: Plant Optimization Technologies
Key Technology: High Performance Materials
Location: University Park, Pennsylvania

Project Description

The objective of this project is to establish a framework capable of efficiently predicting the properties of structural materials for service in harsh environments over a wide range of temperatures and over long periods of time. The approach will be to develop and integrate high-throughput first-principles calculations based on density functional theory in combination with machine learning methods, perform high throughput calculation of phase diagrams (CALPHAD) modeling, and carry out finite-element-method simulations. In regard to high-temperature service in fossil power systems, nickel-based superalloys Inconel 740 and Haynes 282 will be investigated.

Project Benefits

The framework has the potential to enable high-throughput computation of tensile properties of multi-component alloys at elevated temperatures, resulting in significant reduction in computational time needed by the state-of-the-art methods. Once successfully completed, the project will deliver an open-source framework for high-throughput computational design of multi-component materials under extreme environments. This framework will enable more rapid design of materials and offer the capability for further development of additional tools due to its open-source nature.

Contact Information

Federal Project Manager Richard Dunst: richard.dunst@netl.doe.gov
Technology Manager Briggs White: briggs.white@netl.doe.gov
Principal Investigator Zi-Kui Liu: prof.zikui.liu@psu.edu


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