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

Tang, L.; Yang, Z. J.; Wen, T. Q.; Ho, K. M.; Kramer, M. J.; Wang, C. Z.

doi:10.1016/j.actamat.2020.116513

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

Journal Article · Sun Jan 31 23:00:00 EST 2021 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2020.116513· OSTI ID:1735847

^[1]; Yang, Z. J. ^[1]; Wen, T. Q. ^[2]; Ho, K. M. ^[2]; Kramer, M. J. ^[2]; Wang, C. Z. ^[2]

Zhejiang Univ. of Technology, Hangzhou (China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Molecular 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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); Natural Science Foundation of Zhejiang Province

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1735847

Alternate ID(s):: OSTI ID: 1780024

Report Number(s):: IS--J-10,374

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 204; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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