CCS and Power Systems
Crosscutting Research - Plant Optimization Technologies
Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloy
Performer: CFD Research Corporation
Project No: FE0005867
Figure 1. Aluminum diffusion on Fe3 Al(100) surface. The ab initio trained ReaxFF force fields can also illustrate the kinetics of atomistic-scale processes with fair accuracy.