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Ding, Linfeng; Lee, Kuo‐Hao; Zhao, Tongyao; Yang, Yongjian; Bockowski, Michal; Ziebarth, Benedikt; Wang, Qingwei; Ren, Jinjun; Smedskjaer, Morten M.; Mauro, John C.

Atomic structure of hot compressed borosilicate glasses

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  • Media type: E-Article
  • Title: Atomic structure of hot compressed borosilicate glasses
  • Contributor: Ding, Linfeng; Lee, Kuo‐Hao; Zhao, Tongyao; Yang, Yongjian; Bockowski, Michal; Ziebarth, Benedikt; Wang, Qingwei; Ren, Jinjun; Smedskjaer, Morten M.; Mauro, John C.
  • imprint: Wiley, 2020
  • Published in: Journal of the American Ceramic Society
  • Language: English
  • DOI: 10.1111/jace.17377
  • ISSN: 0002-7820; 1551-2916
  • Origination:
  • Footnote:
  • Description: <jats:title>Abstract</jats:title><jats:p>Borosilicate glasses have been in widespread use for over a century; however, a detailed understanding of the structural response to densification is still lacking. In this work, two commercial borosilicate glasses, viz., SCHOTT N‐BK7<jats:sup>®</jats:sup> (N‐BK7) and Borofloat33<jats:sup>®</jats:sup> (Boro33), are hot compressed up to 2 GPa with nitrogen gas, and the structural response to this densification is explored via <jats:sup>11</jats:sup>B solid‐state nuclear magnetic resonance (NMR) spectroscopy and classical molecular dynamics (MD) simulations. The molar volume (<jats:italic>V</jats:italic><jats:sub>m</jats:sub>) of N‐BK7 and Boro33 decreases ~5% and ~10%, respectively, as a result of hot compression at 2 GPa. The NMR results demonstrate the presence of three different types of fourfold coordinated boron species (B<jats:sup>[4]</jats:sup>), which are confirmed in MD simulations to be <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/jace17377-math-0001.png" xlink:title="urn:x-wiley:00027820:media:jace17377:jace17377-math-0001" />(0B,4Si<jats:sup>[4]</jats:sup>), <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/jace17377-math-0002.png" xlink:title="urn:x-wiley:00027820:media:jace17377:jace17377-math-0002" />(1B<jats:sup>[3]</jats:sup>,3Si<jats:sup>[4]</jats:sup>), and <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/jace17377-math-0003.png" xlink:title="urn:x-wiley:00027820:media:jace17377:jace17377-math-0003" />(1B<jats:sup>[4]</jats:sup>,3Si<jats:sup>[4]</jats:sup>) (where subscripts represent different B<jats:sup>[4]</jats:sup> types and brackets indicate the next nearest neighbors (NNN)). The NMR results also show that the fraction of B<jats:sup>[4]</jats:sup> increases by ~13% in N‐BK7 glass upon hot compression at 2 GPa via the trigonal boron to tetrahedral boron (B<jats:sup>[3]</jats:sup> to B<jats:sup>[4]</jats:sup>) conversion, while the fraction of B<jats:sup>[4]</jats:sup> in Boro33 glass only increases by ~2% at the same pressure, despite the fact that the <jats:italic>V</jats:italic><jats:sub>m</jats:sub> decrease in N‐BK7 is double that of Boro33. The MD simulations capture the experimental trends in B<jats:sup>[4]</jats:sup> populations, despite an underestimation of the B<jats:sup>[4]</jats:sup> increase of N‐BK7 (only ~6%) at 2 GPa. Moreover, the MD simulations suggest that the <jats:italic>V</jats:italic><jats:sub>m</jats:sub> reduction is a linear function of bond angle change and the fraction of Si‐O‐Si and B<jats:sup>[4]</jats:sup>‐O‐Si. The modifiers and boron coordination conversion also influence the volume densification of borosilicate glasses by increasing the difficulty of bond bending, decreasing the bond lengths, and increasing the population of B<jats:sup>[4]</jats:sup>‐O‐Si linkages. Finally, the B<jats:sup>[4]</jats:sup> to B<jats:sup>[4]</jats:sup> conversion, that is, <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/jace17377-math-0004.png" xlink:title="urn:x-wiley:00027820:media:jace17377:jace17377-math-0004" />(1B<jats:sup>[3]</jats:sup>,3Si<jats:sup>[4]</jats:sup>) and <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/jace17377-math-0005.png" xlink:title="urn:x-wiley:00027820:media:jace17377:jace17377-math-0005" />(1B<jats:sup>[4]</jats:sup>,3Si<jats:sup>[4]</jats:sup>) to <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/jace17377-math-0006.png" xlink:title="urn:x-wiley:00027820:media:jace17377:jace17377-math-0006" />(0B,4Si<jats:sup>[4]</jats:sup>), is observed in hot compressed N‐BK7 and Boro33 from NMR and qualitatively confirmed in MD.</jats:p>