Experimental validation of density functional theory calculations on the Zr/Al oxide nanocluster formation in bcc Fe

Abstract

Ab initio simulations carried out in different atomic cluster configurations in bcc Fe matrix containing Zr and Al suggest energetic favorability of Y-Zr-O phase nucleation, preferably with trigonal Y 4 Zr 3 O 12 structure. Subsequently, the HRTEM investigation of the as-prepared Fe -14 Cr-0.3 Y 2 O 3 -0.6 Zr -4Al oxide dispersion strengthened (ODS) alloy shows 78% of precipitates with Y 4 Zr 3 O 12 structure, thereby confirming the predictive power of ab initio simulations on the secondary formation in multi-component alloys.