Effect of bond valence sum on the structural modeling of lead borate glass

Masaaki Nagao, Shinichi Sakida, Yasuhiko Benino, Tokuro Nanba, Atsushi Mukunoki, Tamotsu Chiba, Takahiro Kikuchi, Tomofumi Sakuragi, Hitoshi Owada

Research output: Contribution to journalArticlepeer-review

Abstract

The structural model of 66.7PbO-33.3B2O3 glass was constructed using a reverse Monte Carlo (RMC) method, in which bond valence sum (BVS) was added as a constraint condition to suppress formation of unrealistic local structures. Based on the crystal structures, the optimal BVS calculating conditions were determined. As a result, BVS distributions with small deviation were successfully achieved without lowering the reproducibility of other experimental constraints. The geometric asymmetry of PbOn polyhedra was evaluated from the eccentric distance between Pb and gravity center of oxygen atoms. The average eccentric distance was shorter than that in the lead borate crystals, indicating less asymmetry of PbOn units in the RMC glass model. The connectivity between BOn and PbOn units was investigated. It was consequently concluded that the glass had a different network structure from the crystal with the same composition, which might be due to the different chemical bonding character between the lead borate glasses and crystals.

Original languageEnglish
Article number121751
JournalJournal of Non-Crystalline Solids
Volume592
DOIs
Publication statusPublished - Sep 15 2022

Keywords

  • Bond valence sum
  • Coordination polyhedron
  • Lead borate glass
  • Reverse Monte Carlo modeling

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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