Dual Cluster Model for Medium-Range Order in Metallic Glasses

The atomic structure of medium-range order in metallic glasses is investigated by using molecular dynamics (MD) simulations. Glass formation processes were simulated by rapid cooling from liquid phases of a model binary alloy system of different-sized elements. Two types of short-range order of atom...

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Autores principales:	Masato Shimono, Hidehiro Onodera
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	metallic glasses molecular dynamics icosahedral symmetry medium-range order Frank–Kasper clusters disclination Mining engineering. Metallurgy TN1-997
Acceso en línea:	https://doaj.org/article/9afb3e32cdef4b72a2ce8f2a7a0de302
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id	oai:doaj.org-article:9afb3e32cdef4b72a2ce8f2a7a0de302
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spelling	oai:doaj.org-article:9afb3e32cdef4b72a2ce8f2a7a0de3022021-11-25T18:22:20ZDual Cluster Model for Medium-Range Order in Metallic Glasses10.3390/met111118402075-4701https://doaj.org/article/9afb3e32cdef4b72a2ce8f2a7a0de3022021-11-01T00:00:00Zhttps://www.mdpi.com/2075-4701/11/11/1840https://doaj.org/toc/2075-4701The atomic structure of medium-range order in metallic glasses is investigated by using molecular dynamics (MD) simulations. Glass formation processes were simulated by rapid cooling from liquid phases of a model binary alloy system of different-sized elements. Two types of short-range order of atomic clusters with the five-fold symmetry are found in glassy phases: icosahedral clusters (I-clusters) formed around the smaller-sized atoms and Frank–Kasper clusters (i.e., Z14, Z15, and Z16 clusters (Z-clusters)) formed around the bigger-sized atoms. Both types of clusters (I-and Z-clusters) are observed even in liquid phases and the population of them goes up as the temperature goes down. A considerable atomic size difference between alloying elements would enhance the formation of both the I- and Z-clusters. In glassy phases, the I- and Z-clusters are mutually connected to form a complicated network, and the network structure becomes denser as the structural relaxation goes on. In the network, the medium-range order is mainly constructed by the volume sharing type connection between I- and Z-clusters. Following Nelson’s disclination theory, the network structure can be understood as a random network of Z-clusters, which is complimentarily surrounded by another type of network formed by I-clusters.Masato ShimonoHidehiro OnoderaMDPI AGarticlemetallic glassesmolecular dynamicsicosahedral symmetrymedium-range orderFrank–Kasper clustersdisclinationMining engineering. MetallurgyTN1-997ENMetals, Vol 11, Iss 1840, p 1840 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	metallic glasses molecular dynamics icosahedral symmetry medium-range order Frank–Kasper clusters disclination Mining engineering. Metallurgy TN1-997
spellingShingle	metallic glasses molecular dynamics icosahedral symmetry medium-range order Frank–Kasper clusters disclination Mining engineering. Metallurgy TN1-997 Masato Shimono Hidehiro Onodera Dual Cluster Model for Medium-Range Order in Metallic Glasses
description	The atomic structure of medium-range order in metallic glasses is investigated by using molecular dynamics (MD) simulations. Glass formation processes were simulated by rapid cooling from liquid phases of a model binary alloy system of different-sized elements. Two types of short-range order of atomic clusters with the five-fold symmetry are found in glassy phases: icosahedral clusters (I-clusters) formed around the smaller-sized atoms and Frank–Kasper clusters (i.e., Z14, Z15, and Z16 clusters (Z-clusters)) formed around the bigger-sized atoms. Both types of clusters (I-and Z-clusters) are observed even in liquid phases and the population of them goes up as the temperature goes down. A considerable atomic size difference between alloying elements would enhance the formation of both the I- and Z-clusters. In glassy phases, the I- and Z-clusters are mutually connected to form a complicated network, and the network structure becomes denser as the structural relaxation goes on. In the network, the medium-range order is mainly constructed by the volume sharing type connection between I- and Z-clusters. Following Nelson’s disclination theory, the network structure can be understood as a random network of Z-clusters, which is complimentarily surrounded by another type of network formed by I-clusters.
format	article
author	Masato Shimono Hidehiro Onodera
author_facet	Masato Shimono Hidehiro Onodera
author_sort	Masato Shimono
title	Dual Cluster Model for Medium-Range Order in Metallic Glasses
title_short	Dual Cluster Model for Medium-Range Order in Metallic Glasses
title_full	Dual Cluster Model for Medium-Range Order in Metallic Glasses
title_fullStr	Dual Cluster Model for Medium-Range Order in Metallic Glasses
title_full_unstemmed	Dual Cluster Model for Medium-Range Order in Metallic Glasses
title_sort	dual cluster model for medium-range order in metallic glasses
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/9afb3e32cdef4b72a2ce8f2a7a0de302
work_keys_str_mv	AT masatoshimono dualclustermodelformediumrangeorderinmetallicglasses AT hidehiroonodera dualclustermodelformediumrangeorderinmetallicglasses
_version_	1718411273992929280

Dual Cluster Model for Medium-Range Order in Metallic Glasses

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