What is it about?
B2O3 is a prototypical network glass-forming system that comprises super-structural units. Many body effects need to be considered to accurately model the structural transformations that occur in glassy B2O3 under pressure.
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Why is it important?
Biron trioxide, or B2O3, is a key ingredient in many technological glasses. It is difficult, however, to model the structure of this system in its vitreous form, and to account for the structural changes that occur with increasing pressure as boron changes its coordination number and the super-structural units of the ambient pressure glass (boroxol rings) are broken up. The present work looks at the importance of many body effects. It is found that significant improvements in modelling the glass structure are made by (i) incorporating the polarizability of the oxide ion and (ii) allowing an oxide ion to change both size and shape in response to its coordination environment.
Perspectives
It is pleasing to see the development of an accurate interaction model for B2O3 that enables fairly large system sizes to be investigated.
Professor Philip S Salmon
University of Bath
Read the Original
This page is a summary of: Many-body effects at the origin of structural transitions in B2O3, The Journal of Chemical Physics, December 2019, American Institute of Physics,
DOI: 10.1063/1.5131763.
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