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

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

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...

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Bibliographic Details
Main Authors: Benino, Y. (Author), Chiba, T. (Author), Kikuchi, T. (Author), Mukunoki, A. (Author), Nagao, M. (Author), Nanba, T. (Author), Owada, H. (Author), Sakida, S. (Author), Sakuragi, T. (Author)
Format: Article
Language:English
Published: Elsevier B.V. 2022
Subjects:
Bond valence sum
Bond valence sums
Chemical bonds
Constraint conditions
Coordination polyhedron
Crystal structure
Crystals structures
Eccentric distances
Geometry
Glass
Lead borate glass
Lead oxide
Local structure
Monte Carlo methods
Reverse Monte Carlo method
Reverse Monte Carlo modeling
Reverse Monte Carlo modelling
Structural modeling
Structural optimization
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