TY - JOUR
T1 - Effect of bond valence sum on the structural modeling of lead borate glass
AU - Nagao, Masaaki
AU - Sakida, Shinichi
AU - Benino, Yasuhiko
AU - Nanba, Tokuro
AU - Mukunoki, Atsushi
AU - Chiba, Tamotsu
AU - Kikuchi, Takahiro
AU - Sakuragi, Tomofumi
AU - Owada, Hitoshi
N1 - Funding Information:
Hitoshi Owada reports financial support was provided by Agency for Natural Resources and Energy.
Funding Information:
This study was carried out under a contract with the Ministry of Economy, Trade and Industry (METI) as part of its R&D supporting program titled “ Advancement of Processing and Disposal Technique for the Geological disposal of TRU Waste ( FY2019 and FY2020 ) ( JPJ007597 )”.
Publisher Copyright:
© 2022
PY - 2022/9/15
Y1 - 2022/9/15
N2 - 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.
AB - 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.
KW - Bond valence sum
KW - Coordination polyhedron
KW - Lead borate glass
KW - Reverse Monte Carlo modeling
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U2 - 10.1016/j.jnoncrysol.2022.121751
DO - 10.1016/j.jnoncrysol.2022.121751
M3 - Article
AN - SCOPUS:85133278331
SN - 0022-3093
VL - 592
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
M1 - 121751
ER -