The evolution of the mold flux melt structure during the process of fluorine replacement by B2O3

Lei Zhang, Wanlin Wang, Bingyu Zhai, Il Sohn

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19 Citations (Scopus)


This study presented the melt structure evolution of mold flux during the substitution of fluorine by B2O3, and a computational model for the degree of polymerization (DOP) for borosilicate structure was developed. The results showed that the reduction of fluorine content would promote the replacement of F in [SiF6]-octahedral unit by the dissociative free oxygen ions (O2−), and release F ions into the melt to compensate the reduction of F ions. With the 2 mass% addition of B2O3, the original Si–O–Si bond would be disrupted, and connect with [BO3]-trihedral to form boroxol ring structure containing [BO2O]-trihedral and [BO3]-trihedral structural units. Then, the Si–O–B bond that [BO3]-trihedral links [SiO4]-tetrahedral in boroxol ring was destroyed with the further addition of B2O3, and then the [BO3]-trihedral could link with the dissociative Q1(Si) and Q0(Si) structural units to transform into [BO4]-tetrahedral and form a borosilicate long chain. Finally, with 6 mass% addition of B2O3, the borosilicate chain would combine with simple borate and borosilicate structures, and a complex borosilicate structure containing boroxol ring with certain symmetry was formed ultimately. Besides, the calculated result of DOP suggested that the DOP of the melt structure improved during the process of fluorine replacement by B2O3.

Original languageEnglish
Pages (from-to)112-121
Number of pages10
JournalJournal of the American Ceramic Society
Issue number1
Publication statusPublished - 2020 Jan 1

Bibliographical note

Funding Information:
The financial support from National Science Foundation of China (U1760202), Hunan Scientific Technology projects (2018RS3022, 2018WK2051), and Guangxi Scientific Technology projects (AD 18281073) are great acknowledged.

Publisher Copyright:
© 2019 The American Ceramic Society

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry


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