Characterization of surface ionic arrangements of borate melts induced by structural relaxation

Suzuki, Masanori; Hasegawa, Itaru; Watanabe, Takeshi

Journal of the American Ceramic Society, 2025, 108(10), e70068

Number of Access:12（2025-09-28 04:45 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/102638

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Title
Characterization of surface ionic arrangements of borate melts induced by structural relaxation
Creator
NRID
1000020610728 1000020610728
ORCID
0000-0003-1601-2842 0000-0003-1601-2842
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Scopus Author ID
56297002300 56297002300
CreatorName
Suzuki, Masanori
CreatorName
Hasegawa, Itaru
NRID
1000000750382 1000000750382
CreatorName
Watanabe, Takeshi
Subject
medium-range order
ring structure
sodium borate
structural relaxation
surface tension
Description
Suzuki M., Hasegawa I., Watanabe T.. Characterization of surface ionic arrangements of borate melts induced by structural relaxation. Journal of the American Ceramic Society 108, e70068 (2025); https://doi.org/10.1111/jace.70068.
Abstract
Sodium borate is the main component of molten flux for copper alloy production. Both B₂O₃ and Na₂O are recognized as surface-active species, but their roles in surface ionic coordination have not been clarified. Here, the surface ionic arrangements of sodium borate melts, where Na₂O content is from 0 to 37.5 mol% and temperature is around 1273 K, are characterized by classical molecular dynamics simulation using a polarizable ion model (PIM-MD), x-ray absorption spectroscopy, and grazing-incidence x-ray scattering. The results are summarized below. For pure B₂O₃ melt, the BO₃ triangles in the surface region preferentially form ring structures larger than 4.5 Å in diameter in the same plane by structural relaxation. For sodium borate melts, the BO₃ proportion among BO₃ and BO₄ polymorphs in the surface region is 40% higher than that in the bulk. The BO₃ and BO₄ polymorphs in the surface region form a large ring structure. These short- and medium-range ionic rearrangements are found to be the main surface relaxation in borate melts. The estimated surface excess energy of pure B₂O₃ melt is initially higher than 100 J m⁻², but it significantly decreases by the structural relaxation, resulting in less than 0.3 J m⁻² in the equilibrium state.
Publisher
John Wiley and Sons Inc
Source Title
Journal of the American Ceramic Society
Volume (Issue)
108(10)
Page
e70068
Date of Issued
2025-08-01
Language
English
Handle URL
https://hdl.handle.net/11094/102638
PISSN
00027820
eISSN
15512916
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1111/jace.70068
Access Rights
open access
CopyRight
This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
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Version of Record
Category
学術雑誌論文 Journal Article