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Paper detail

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

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.

preprint2022arXivOpen access
Sruthi MohanGurpreet KaurC. DavidR. VijayG. Amarendra
cond-mat.mtrl-sci
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Sruthi MohanGurpreet KaurC. DavidR. VijayG. Amarendra

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