  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 Y4Zr3O12 structure. Subsequently,
the HRTEM investigation of the as-prepared Fe - 14 Cr-0.3 Y2O3 - 0.6 Zr - 4Al
oxide dispersion strengthened (ODS) alloy shows 78% of precipitates with
Y4Zr3O12 structure, thereby confirming the predictive power of ab initio
simulations on the secondary formation in multi-component alloys.
