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Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting

Wenkai Wu, Theodoros Pavloudis, Richard Palmer Orcid Logo

Discover Nano, Volume: 18, Issue: 1

Swansea University Authors: Wenkai Wu, Theodoros Pavloudis, Richard Palmer Orcid Logo

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DOI (Published version): 10.1186/s11671-023-03924-3

Abstract

Melting is a phase transition that profoundly affects the fabrication and diverse applications of metal nanoclusters. Core–shell clusters offer distinctive properties and thus opportunities compared with other classes of nano-alloys. Molecular dynamics simulations have been employed to investigate t...

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Published in: Discover Nano
ISSN: 2731-9229
Published: Springer Science and Business Media LLC 2023
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URI: https://cronfa.swan.ac.uk/Record/cronfa65024
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spelling v2 65024 2023-11-21 Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting a16d7aa164dbd160483d176cd72c1fdd Wenkai Wu Wenkai Wu true false dd06e768e93bf50482735456af6f5a04 Theodoros Pavloudis Theodoros Pavloudis true false 6ae369618efc7424d9774377536ea519 0000-0001-8728-8083 Richard Palmer Richard Palmer true false 2023-11-21 FGSEN Melting is a phase transition that profoundly affects the fabrication and diverse applications of metal nanoclusters. Core–shell clusters offer distinctive properties and thus opportunities compared with other classes of nano-alloys. Molecular dynamics simulations have been employed to investigate the melting behaviour of Pb–Al core–shell clusters containing a fixed Pb147 core and varying shell thickness. Our results show that the core and shell melt separately. Surprisingly, core melting always drives the core Pb atoms to break out the shell and coat the nanoclusters in a reversed segregation process at the nanoscale. The melting point of the core increases with the shell thickness to exceed that of the bare core cluster, but the thinnest shell always supresses the core melting point. These results can be a reference for the future fabrication, manipulation, and exploitation of the core–shell nanoalloys chosen. The system chosen is ideally suited for experimental observations. Journal Article Discover Nano 18 1 Springer Science and Business Media LLC 2731-9229 Core–shell; Nanoclusters; Nanoparticles; Melting; Molecular dynamics 17 11 2023 2023-11-17 10.1186/s11671-023-03924-3 COLLEGE NANME Science and Engineering - Faculty COLLEGE CODE FGSEN Swansea University SU College/Department paid the OA fee REP acknowledges funding from The Leverhulme Trust (RPG-2020-226). The authors gratefully acknowledge the support of the Supercomputing Wales project, which is part-funded by the European Regional Development Fund (ERDF) via the Welsh Government. 2024-03-08T13:54:10.8385698 2023-11-21T08:57:29.3240561 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering Wenkai Wu 1 Theodoros Pavloudis 2 Richard Palmer 0000-0001-8728-8083 3 65024__29065__b8f245c1f5c1402992e78b0881249536.pdf 65024.pdf 2023-11-21T08:59:25.6056426 Output 2240991 application/pdf Version of Record true © The Author(s) 2023. This article is licensed under a Creative Commons Attribution 4.0 International License. true eng https://creativecommons.org/licenses/by/4.0/
title Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting
spellingShingle Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting
Wenkai Wu
Theodoros Pavloudis
Richard Palmer
title_short Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting
title_full Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting
title_fullStr Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting
title_full_unstemmed Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting
title_sort Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting
author_id_str_mv a16d7aa164dbd160483d176cd72c1fdd
dd06e768e93bf50482735456af6f5a04
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author_id_fullname_str_mv a16d7aa164dbd160483d176cd72c1fdd_***_Wenkai Wu
dd06e768e93bf50482735456af6f5a04_***_Theodoros Pavloudis
6ae369618efc7424d9774377536ea519_***_Richard Palmer
author Wenkai Wu
Theodoros Pavloudis
Richard Palmer
author2 Wenkai Wu
Theodoros Pavloudis
Richard Palmer
format Journal article
container_title Discover Nano
container_volume 18
container_issue 1
publishDate 2023
institution Swansea University
issn 2731-9229
doi_str_mv 10.1186/s11671-023-03924-3
publisher Springer Science and Business Media LLC
college_str Faculty of Science and Engineering
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hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
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description Melting is a phase transition that profoundly affects the fabrication and diverse applications of metal nanoclusters. Core–shell clusters offer distinctive properties and thus opportunities compared with other classes of nano-alloys. Molecular dynamics simulations have been employed to investigate the melting behaviour of Pb–Al core–shell clusters containing a fixed Pb147 core and varying shell thickness. Our results show that the core and shell melt separately. Surprisingly, core melting always drives the core Pb atoms to break out the shell and coat the nanoclusters in a reversed segregation process at the nanoscale. The melting point of the core increases with the shell thickness to exceed that of the bare core cluster, but the thinnest shell always supresses the core melting point. These results can be a reference for the future fabrication, manipulation, and exploitation of the core–shell nanoalloys chosen. The system chosen is ideally suited for experimental observations.
published_date 2023-11-17T13:54:07Z
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