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- W808265265 endingPage "414" @default.
- W808265265 startingPage "367" @default.
- W808265265 abstract "There has been a considerable debate, in particular since the emergence of atomistic simulationsAtomistic simulations , about the structure of glassy Boron oxide () , a prototypical network-forming system based on trigonal units. Some intermediate-range order in the form of threefold rings, present in the glass but not in the crystalline phases, has remained so far very difficult to reproduce in atomistic simulations. After a brief summary of the evidences accumulated regarding the boroxol ringsBoroxol rings , a review of the numerical studies of liquid and glassy $$mathrm{B_2O_3}$$ is provided. The reasons for the failure of the quench-from-the-melt techniques are stressed and a methodology, based on first-principles calculations of experimental observables (diffraction, NMR, Raman, IR, heat capacity) from various glassy models is devised to provide incontrovertible answers to the debate. This allows assessing not only the content of boroxol rings but also the sensitivity of each observable to this quantity. The presence of threefold rings in the glassGlass is then showed to have ramifications for the understanding of the crystalline and liquid phases. This includes the prediction of yet unknown $$mathrm{B_2O_3}$$ polymorphs structurally close to the glass, the understanding of the so-called crystallisation anomaly and the evidencing of structural transitions in the liquidLiquid . Finally, the discussion is extended to parent systems such as $$mathrm{B_2S_3}$$ ." @default.
- W808265265 created "2016-06-24" @default.
- W808265265 creator A5006372418 @default.
- W808265265 date "2015-01-01" @default.
- W808265265 modified "2023-10-17" @default.
- W808265265 title "Rings in Network Glasses: The $$mathrm{B_2O_3}$$ Case" @default.
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