Atomic distribution of alloying elements and second phase particles (SPPs) identification in Optimised ZIRLO

Huang, S; Tegg, L; Aminorroaya Yamini, S; Chen, L; Burr, P; Qu, J; Yang, L; McCarroll, I; Cairney, JM

Atomic distribution of alloying elements and second phase particles (SPPs) identification in Optimised ZIRLO

Huang, S Tegg, L Aminorroaya Yamini, S Chen, L Burr, P Qu, J Yang, L

McCarroll, I Cairney, JM

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Publisher:: Elsevier
Publication Type:: Journal Article
Citation:: Acta Materialia, 2025, 297, pp. 121365
Issue Date:: 2025-09-15

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Field	Value	Language
dc.contributor.author	Huang, S
dc.contributor.author	Tegg, L
dc.contributor.author	Aminorroaya Yamini, S
dc.contributor.author	Chen, L
dc.contributor.author	Burr, P
dc.contributor.author	Qu, J
dc.contributor.author	Yang, L https://orcid.org/0000-0003-0123-1540
dc.contributor.author	McCarroll, I
dc.contributor.author	Cairney, JM
dc.date.accessioned	2026-01-13T01:55:43Z
dc.date.available	2026-01-13T01:55:43Z
dc.date.issued	2025-09-15
dc.identifier.citation	Acta Materialia, 2025, 297, pp. 121365
dc.identifier.issn	1359-6454
dc.identifier.uri	http://hdl.handle.net/10453/191717
dc.description.abstract	The accurate chemical composition of second phase particles (SPPs) and solute distributions at grain boundaries and interfaces are still not known for Optimised ZIRLO, with recent debate over the identification of a Zr-Nb-Fe intermetallic phase in these alloys. Here, atom probe tomography (APT) is combined with scanning transmission electron microscopy (STEM), transmission Kikuchi diffraction (TKD), and density functional theory (DFT) to demonstrate that the phase, commonly reported as Zr(Nb,Fe)<inf>2</inf>, is most likely an intermetallic phase of (Zr,Nb)<inf>3</inf>Fe with ∼35 at.% Nb. Interfacial excess is calculated at the β-Nb/α-Zr and (Zr,Nb)<inf>3</inf>Fe/α-Zr interfaces and at the grain boundaries. Fe is enriched at the interface between β-Nb precipitates and the α-Zr matrix. Fe, Sn, and Nb segregate at α-Zr grain boundaries, no Sn segregation was observed at the interface of β-Nb/α-Zr matrix, and slight Sn segregation was detected at the interface of the intermetallic phases with the α-Zr and at the grain boundaries. An enhanced understanding of grain boundary segregation, secondary phases composition, and solute behaviour will inform a better understanding of mechanical and corrosion properties, which is expected to be useful for future Zr alloy development.
dc.language	en
dc.publisher	Elsevier
dc.relation.ispartof	Acta Materialia
dc.relation.isbasedon	10.1016/j.actamat.2025.121365
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	0204 Condensed Matter Physics, 0912 Materials Engineering, 0913 Mechanical Engineering
dc.subject.classification	Materials
dc.subject.classification	4016 Materials engineering
dc.subject.classification	4017 Mechanical engineering
dc.subject.classification	5104 Condensed matter physics
dc.title	Atomic distribution of alloying elements and second phase particles (SPPs) identification in Optimised ZIRLO
dc.type	Journal Article
utslib.citation.volume	297
utslib.for	0204 Condensed Matter Physics
utslib.for	0912 Materials Engineering
utslib.for	0913 Mechanical Engineering
pubs.organisational-group	University of Technology Sydney
pubs.organisational-group	University of Technology Sydney/Faculty of Engineering and Information Technology
pubs.organisational-group	University of Technology Sydney/Faculty of Engineering and Information Technology/School of Civil and Environmental Engineering
pubs.organisational-group	University of Technology Sydney/UTS Groups
pubs.organisational-group	University of Technology Sydney/UTS Groups/Centre for Green Technology (CGT)
utslib.copyright.status	open_access	*
dc.rights.license	This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0). To view a copy of this license, visit https://creativecommons.org/licenses/by/4.0/
dc.date.updated	2026-01-13T01:55:41Z
pubs.publication-status	Published
pubs.volume	297

Abstract:

The accurate chemical composition of second phase particles (SPPs) and solute distributions at grain boundaries and interfaces are still not known for Optimised ZIRLO, with recent debate over the identification of a Zr-Nb-Fe intermetallic phase in these alloys. Here, atom probe tomography (APT) is combined with scanning transmission electron microscopy (STEM), transmission Kikuchi diffraction (TKD), and density functional theory (DFT) to demonstrate that the phase, commonly reported as Zr(Nb,Fe)2, is most likely an intermetallic phase of (Zr,Nb)3Fe with ∼35 at.% Nb. Interfacial excess is calculated at the β-Nb/α-Zr and (Zr,Nb)3Fe/α-Zr interfaces and at the grain boundaries. Fe is enriched at the interface between β-Nb precipitates and the α-Zr matrix. Fe, Sn, and Nb segregate at α-Zr grain boundaries, no Sn segregation was observed at the interface of β-Nb/α-Zr matrix, and slight Sn segregation was detected at the interface of the intermetallic phases with the α-Zr and at the grain boundaries. An enhanced understanding of grain boundary segregation, secondary phases composition, and solute behaviour will inform a better understanding of mechanical and corrosion properties, which is expected to be useful for future Zr alloy development.

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http://hdl.handle.net/10453/191717