Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases
Abstract
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 shellsmore »
- Authors:
-
- Zhejiang Univ. of Technology, Hangzhou (China)
- Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- 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; USDOE
- OSTI Identifier:
- 1735847
- Alternate Identifier(s):
- OSTI ID: 1780024
- Report Number(s):
- IS-J-10,374
Journal ID: ISSN 1359-6454
- Grant/Contract Number:
- AC02-07CH11358; 11304279; 11104247; LY18E010 0 07
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 204; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Tang, L., Yang, Z. J., Wen, T. Q., Ho, K. M., Kramer, M. J., and Wang, C. Z. Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases. United States: N. p., 2021.
Web. doi:10.1016/j.actamat.2020.116513.
Tang, L., Yang, Z. J., Wen, T. Q., Ho, K. M., Kramer, M. J., & Wang, C. Z. Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases. United States. https://doi.org/10.1016/j.actamat.2020.116513
Tang, L., Yang, Z. J., Wen, T. Q., Ho, K. M., Kramer, M. J., and Wang, C. Z. Mon .
"Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases". United States. https://doi.org/10.1016/j.actamat.2020.116513. https://www.osti.gov/servlets/purl/1735847.
@article{osti_1735847,
title = {Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases},
author = {Tang, L. and Yang, Z. J. and Wen, T. Q. and Ho, K. M. and Kramer, M. J. and Wang, C. Z.},
abstractNote = {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.},
doi = {10.1016/j.actamat.2020.116513},
journal = {Acta Materialia},
number = ,
volume = 204,
place = {United States},
year = {Mon Feb 01 00:00:00 EST 2021},
month = {Mon Feb 01 00:00:00 EST 2021}
}
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