Computational Design and Discovery of Ni-Based Alloys and Coatings: Thermodynamic Approaches Validated by Experiments


Cross-sectional images of Ni-20at.%Al-platinum-Hf<br/>γ/γ' alloys after 500 oxidation cycles at 1150°C in air.
Cross-sectional images of Ni-20at.%Al-platinum-Hf
γ/γ' alloys after 500 oxidation cycles at 1150°C in air.
Pennsylvania State University
Website:  Pennsylvania State University
Award Number:  FE0024056
Project Duration:  01/01/2015 – 10/31/2017
Total Award Value:  $632,176
DOE Share:  $500,000
Performer Share:  $132,176
Technology Area:  Coal Utilization Science
Key Technology:  High Performance Materials
Location:  University Park, Pennsylvania

Project Description

The proposed work will consist of two parallel, interacting efforts. Pennsylvania State University (PSU) will develop a predictive computational tool by combining first-principles calculations based on density functional theory and computational thermodynamic modeling. Another objective is to improve and make thermodynamic modeling more efficient. The effort at the University of Pittsburgh includes experimental investigations of phase stabilities and oxidation behavior to validate and improve the computational tools. The integrated computational and experimental efforts aim to reduce the time and cost in developing new and tailoring existing materials.

Project Benefits

The project’s resulting database will enable prediction of tunable properties, including phase compositions and fractions, solubility limits and driving forces, all of which are important in the design of high-temperature alloys and coatings having long-term resistance to harsh service environments.

Contact Information

Federal Project Manager 
Jason Hissam:
Technology Manager 
Briggs White:
Principal Investigator 
Zi Kui-Liu:

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