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

TL;DR

This study combines ab initio simulations and high-resolution electron microscopy to validate predictions about oxide nanocluster formation in Fe-based alloys, confirming the energetic favorability and structural characteristics of Y4Zr3O12 precipitates.

Contribution

It provides experimental validation for density functional theory predictions on oxide nanocluster formation in Fe alloys, linking computational and experimental findings.

Findings

78% of precipitates are Y4Zr3O12 structure

Ab initio simulations accurately predict phase nucleation

Experimental confirmation of computational predictions

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 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.