New high performance refractory alloys are critically required for improving efficiency and decreasing CO<
sub>
2<
/sub>
emissions of fossil energy systems. The development of these materials remains slow because it is driven by a trial-and-error experimental approach and lacks a rational design approach. Atomistic Molecular Dynamic (MD) design has the potential to accelerate this development through the prediction of mechanical properties and corrosion resistance of new materials. The success of MD simulations depends critically on the fidelity of interatomic potentials. This project, in collaboration with Penn State, has focused on developing and validating high quality quantum mechanics based reactive potentials, ReaxFF, for Ni-Fe-Al-Cr-O-S system. A larger number of accurate density functional theory (DFT) calculations were performed to generate data for parameterizing the ReaxFF potentials. These potentials were then used in molecular dynamics (MD) and molecular dynamics-Monte Carlo (MD-MC) for much larger system to study for which DFT calculation would be prohibitively expensive, and to understand a number of chemical phenomena Ni-Fe-Al-Cr-O-S based alloy systems . These include catalytic oxidation of butane on clean Cr<
sub>
2<
/sub>
O<
sub>
3<
/sub>
and pyrite/Cr<
sub>
2<
/sub>
O<
sub>
3<
/sub>
, interfacial reaction between Cr<
sub>
2<
/sub>
O<
sub>
3<
/sub>
(refractory material) and Al<
sub>
2<
/sub>
O<
sub>
3<
/sub>
(slag), cohesive strength of at the grain boundary of S-enriched Cr compared to bulk Cr and Ssegregation study in Al, Al<
sub>
2<
/sub>
O<
sub>
3<
/sub>
, Cr and Cr<
sub>
2<
/sub>
O<
sub>
3<
/sub>
with a grain structure. The developed quantum based ReaxFF potential are available from the authors upon request. During this project, a number of papers were published in peer-reviewed journals. In addition, several conference presentations were made.