Computational Design and Experimental Validation of New Thermal Barrier Systems

 

The 2Al-34Ta-36Ir crystal structure model used in<br/>one of our simulations. The gray balls are Al atoms,<br/>blue balls are Ta atoms, and yellow balls are<br/>Ir atoms. The two Ta atoms are substituted by two Al atoms.
The 2Al-34Ta-36Ir crystal structure model used in
one of our simulations. The gray balls are Al atoms,
blue balls are Ta atoms, and yellow balls are
Ir atoms. The two Ta atoms are substituted by two Al atoms.
Performer: 
Louisiana State University System
Website:  Louisiana State University System
Award Number:  FE0004734
Project Duration:  10/01/2010 – 03/31/2015
Total Award Value:  $634,671.00
DOE Share:  $504,863.00
Performer Share:  $129,808.00
Technology Area:  Hydrogen Turbines
Key Technology:  Hydrogen Turbines
Location:  Baton Rouge, Louisiana

Project Description

New thermal barrier coating (TBC) materials can be tested for mechanical, physical, and chemical properties by altering the bond coat and top coat compositions. Current studies on TBCs are usually performed by trial-and-error approach. As the trial-and-error process is usually very expensive and time consuming, the Louisiana State University and Southern University team proposes to design a high performance TBC with enhanced top and bond coat through a reliable and efficient theoretical/computational approach. This can be used systematically to identify promising TBC bond coat and top coat compositions. Using high performance computing (HPC) simulations, an ab initio (i.e., from first principles) molecular dynamics (MD)-based design tool can screen and identify TBC systems with desired physical properties. Such computations work from basic or fundamental laws of nature to derive effects without intervening assumptions or special models, in principle producing well-founded results. The new TBC systems will be demonstrated experimentally under IGCC environments.

Project Benefits

This project will utilize a theoretical/computational approach to design a high performance thermal barrier coating (TBC) with enhanced top and bond coat. Turbine materials research seeks to improve coating materials that will allow for higher temperature operation and increased durability leading to increased turbine efficiency and reduced maintenance. Specifically, this project will use an ab initio (i.e., from first principles) molecular dynamics-based design tool to screen and identify TBC systems with desired physical properties, using high performance computing (HPC) simulations, to eliminate the need for expensive and time-consuming trial-and-error processes.

Contact Information

Federal Project Manager 
Patcharin Burke: patcharin.burke@netl.doe.gov
Technology Manager 
Richard Dennis: richard.dennis@netl.doe.gov
Principal Investigator 
Shengmin Guo: sguo2@lsu.edu
 

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