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

ESPEI-2.0 software stack.
ESPEI-2.0 software stack.

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.

Presentations, Papers, and Publications

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