Computational Design and Discovery of Ni-Based Alloys and Coatings: Thermodynamic Approaches Validated by Experiments Email Page
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Performer: Pennsylvania State University
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.
Website: Pennsylvania State University
Award Number: FE0024056
Project Duration: 01/01/2015 – 12/31/2017
Total Award Value: $632,176
DOE Share: $500,000
Performer Share: $132,176
Technology Area: Coal Utilization Science
Key Technology:
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: jason.hissam@netl.doe.gov
Technology Manager Briggs White: briggs.white@netl.doe.gov
Principal Investigator Zi Kui-Liu: prof.zikui.liu@gmail.com

 

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