Actions for Computational Design and Discovery of Ni-Based Alloys and Coatings [electronic resource] : Thermodynamic Approaches Validated by Experiments

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

Published
Washington, D.C. : United States. Office of the Assistant Secretary of Energy for Fossil Energy, 2018.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
132 pages : digital, PDF file
Additional Creators
United States. Office of the Assistant Secretary of Energy for Fossil Energy and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
This project developed computational tools that can complement and support experimental efforts in order to enable discovery and more efficient development of Ni-base structural materials and coatings. The project goal was reached through an integrated computation-predictive and experimental-validation approach, including first-principles calculations, thermodynamic CALPHAD (CALculation of PHAse Diagram), and experimental investigations on compositions relevant to Ni-base superalloys and coatings in terms of oxide layer growth and microstructure stabilities. The developed description included composition ranges typical for coating alloys and, hence, allow for prediction of thermodynamic properties for these material systems. The calculation of phase compositions, phase fraction, and phase stabilities, which are directly related to properties such as ductility and strength, was a valuable contribution, along with the collection of computational tools that are required to meet the increasing demands for strong, ductile and environmentally-protective coatings. Specifically, a suitable thermodynamic description for the Ni-Al-Cr-Co-Si-Hf-Y system was developed for bulk alloy and coating compositions. Experiments were performed to validate and refine the thermodynamics from the CALPHAD modeling approach. Additionally, alloys produced using predictions from the current computational models were studied in terms of their oxidation performance. Finally, results obtained from experiments aided in the development of a thermodynamic modeling automation tool called ESPEI/pycalphad - for more rapid discovery and development of new materials.
Report Numbers
E 1.99:doe-psu--fe0024056
doe-psu--fe0024056
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
04/23/2018.
"doe-psu--fe0024056"
Zi-Kui Liu; Brian Gleeson; Shunli Shang; Thomas Gheno; Greta Lindwall; Bi-Cheng Zhou; Xuan Liu; Austin Ross.
Pennsylvania State Univ., University Park, PA (United States)
Univ. of Pittsburgh, PA (United States)
Type of Report and Period Covered Note
Final;
Funding Information
FE0024056
View MARC record | catkey: 24055598