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Article: Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases

TitleShort- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases
Authors
Issue Date2021
Citation
Acta Materialia, 2021, v. 204, article no. 116513 How to Cite?
AbstractMolecular dynamics simulations using an interatomic potential developed by artificial neural network deep machine learning are performed to study the local structural order in Al90Tb10 metallic glass. We show that more than 80% of the Tb-centered clusters in Al90Tb10 glass have short-range order (SRO) with their 17 first coordination shell atoms stacked in a ‘3661’ or ‘15551’ sequence. Medium-range order (MRO) in Bergman-type packing extended out to the second and third coordination shells is also clearly observed. Analysis of the network formed by the ‘3661’ and ‘15551’ clusters show that ~82% of such SRO units share their faces or vertexes, while only ~6% of neighboring SRO pairs are interpenetrating. Such a network topology is consistent with the Bergman-type MRO around the Tb-centers. Moreover, crystal structure searches using genetic algorithm and the neural network interatomic potential reveal several low-energy metastable crystalline structures in the composition range close to Al90Tb10. Some of these crystalline structures have the ‘3661’ SRO while others have the ‘15551’ SRO. While the crystalline structures with the ‘3661’ SRO also exhibit the MRO very similar to that observed in the glass, the ones with the ‘15551’ SRO have very different atomic packing in the second and third shells around the Tb centers from that of the Bergman-type MRO observed in the glassy phase.
Persistent Identifierhttp://hdl.handle.net/10722/318889
ISSN
2023 Impact Factor: 8.3
2023 SCImago Journal Rankings: 2.916
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorTang, L.-
dc.contributor.authorYang, Z. J.-
dc.contributor.authorWen, T. Q.-
dc.contributor.authorHo, K. M.-
dc.contributor.authorKramer, M. J.-
dc.contributor.authorWang, C. Z.-
dc.date.accessioned2022-10-11T12:24:47Z-
dc.date.available2022-10-11T12:24:47Z-
dc.date.issued2021-
dc.identifier.citationActa Materialia, 2021, v. 204, article no. 116513-
dc.identifier.issn1359-6454-
dc.identifier.urihttp://hdl.handle.net/10722/318889-
dc.description.abstractMolecular dynamics simulations using an interatomic potential developed by artificial neural network deep machine learning are performed to study the local structural order in Al90Tb10 metallic glass. We show that more than 80% of the Tb-centered clusters in Al90Tb10 glass have short-range order (SRO) with their 17 first coordination shell atoms stacked in a ‘3661’ or ‘15551’ sequence. Medium-range order (MRO) in Bergman-type packing extended out to the second and third coordination shells is also clearly observed. Analysis of the network formed by the ‘3661’ and ‘15551’ clusters show that ~82% of such SRO units share their faces or vertexes, while only ~6% of neighboring SRO pairs are interpenetrating. Such a network topology is consistent with the Bergman-type MRO around the Tb-centers. Moreover, crystal structure searches using genetic algorithm and the neural network interatomic potential reveal several low-energy metastable crystalline structures in the composition range close to Al90Tb10. Some of these crystalline structures have the ‘3661’ SRO while others have the ‘15551’ SRO. While the crystalline structures with the ‘3661’ SRO also exhibit the MRO very similar to that observed in the glass, the ones with the ‘15551’ SRO have very different atomic packing in the second and third shells around the Tb centers from that of the Bergman-type MRO observed in the glassy phase.-
dc.languageeng-
dc.relation.ispartofActa Materialia-
dc.titleShort- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.actamat.2020.116513-
dc.identifier.scopuseid_2-s2.0-85097576189-
dc.identifier.volume204-
dc.identifier.spagearticle no. 116513-
dc.identifier.epagearticle no. 116513-
dc.identifier.isiWOS:000603994900021-

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