CCS and Power Systems

Advanced Energy Systems - Hydrogen Turbines

Computational Design and Experimental Validation of New Thermal Barrier Systems

Performer: Louisiana State University System

Project No: FE0004734

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.

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.

Project Details