Many-body effects at the origin of structural transitions in B2O3

Axelle Baroni, Fabien Pacaud, Mathieu Salanne, Matthieu Micoulaut, Jean-Marc Delaye, Anita Zeidler, Philip Salmon, Guillaume Ferlat

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The structural properties of glassy diboron trioxide, g-B2O3, are investigated from ambient to high pressure conditions using two types of atomic force-field models that account for many-body effects. These models are parameterized by a dipole- and force-fitting procedure of reference datasets created via first-principles calculations on a series of configurations. The predictions of the models are tested against experimental data, where particular attention is paid to the structural transitions in g-B2O3 that involve changes to both the short- and medium-range order. The models outperform those previously devised, where improvement originates from the incorporation of two key physical ingredients, namely, (i) the polarizability of the oxide ion and (ii) the ability of an oxide ion to change both size and shape in response to its coordination environment. The results highlight the importance of many-body effects for accurately modeling this challenging system.
Original languageEnglish
Article number224508
Number of pages10
JournalThe Journal of Chemical Physics
Issue number22
Early online date12 Dec 2019
Publication statusPublished - 31 Dec 2019


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