CCS and Power Systems
Crosscutting Research - Plant Optimization Technologies
Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloy
Project No: FE0005867
The researchers will develop and validate ReaxFF potentials capable of naturally accounting for various types of grain boundaries and segregants (substitutional and interstitial) that will offer a compromise between high-level QM description and computational speed. This project will demonstrate the feasibility of the approach for analyzing alumina (Al2O3)-based refractory degradation at grain boundaries by evaluating predictions using existing ReaxFF potentials. Researchers will develop ReaxFF potentials for predicting interactions of chromia/alumina-based refractories with sulfur (S), iron oxide (FeO), and Al2O3. The resulting ReaxFF potentials will be validated against existing research literature for properties of interest. Finally, the proposed computational capabilities involving ReaxFF potentials and the MD simulator will be demonstrated to provide insight into the mechanism of segregation at the grain boundaries of refractories used in slagging gasifiers, where coal is converted to fuel gas under extreme conditions.