Evaluation of the intrinsic and extrinsic fracture behavior of iron aluminides

Iron aluminides have excellent corrosion resistance in high-temperature oxidizing-sulfidizing environments; however, there are problems at room and medium temperatures with hydrogen embrittlement as related to exposure to moisture. In this research, a coordinated computational modeling/experimental study of mechanisms related to environmental-assisted fracture behavior of selected iron aluminides has been undertaken. The modeling and the experimental work connect at the level of coordinated understanding of the mechanisms for hydrogen penetration and for loss of strength and susceptibility to fracture. The focus of the modeling component has been on the challenging question of accurately predicting the iron vacancy formation energy in Fe{sub 3}Al and the subsequent tendency, if present, for vacancy clustering. The authors have successfully performed, on an ab initio basis, the first calculation of the vacancy formation energy in Fe{sub 3}Al. These calculations include lattice relaxation effects which are quite large for one of the two types of iron sites. This has significant implications for vacancy clustering effects with consequences for hydrogen diffusion. Indeed, the ab-initio-based estimate of the divacancy binding energy indicates a likely tendency toward such clustering for iron vacancies on the sites with large lattice relaxation. The experimental work has focused on the relationship of the choice and concentration of additives to the improvement of resistance to hydrogen embrittlement and hence to the fracture behavior