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
ReaxFF potentials for nickel/iron/aluminum/oxygen/sulfur (Ni/Fe/Al/O/S) interactions have been developed and validated against first-principles energetics information based on QM calculations.
Developed ReaxFF potentials for iron-nickel-aluminum (Fe-Ni-Al) alloy systems were shown to be reliable to the scale of three kilocalories per mole (kcal/mol) for heat of formation and 20 percent of elastic properties.
A short series of ReaxFF-based MD simulations demon-strate the feasibility of the method towards predicting the thermodynamic and kinetic properties of the alloy systems.
Successful implementation of MD/MC hybrid scheme to the ReaxFF method enables a direct comparison with experiment on segregation in iron-aluminum (Fe-Al) surfaces in a temperature range from 400 °C to 1000 °C.
ReaxFF potential for Cr, Cr/O, and Cr/S have been tested to reproduce QM-binding energies for low-energy sites within 3 kcal/mol.