Nature of Structural Transformations in the B2O3 Glass under High Pressure

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dc.creatorBrazhkin, V. V.
dc.creatorKatayama, Y.
dc.creatorTrachenko, K.
dc.creatorTsiok, O. B.
dc.creatorLyapin, A. G.
dc.creatorArtacho, Emilio
dc.creatorDove, M.
dc.creatorFerlat, G.
dc.creatorInamura, Y.
dc.creatorSaitoh, H.
dc.date2008-05-13
dc.date.accessioned2026-07-07T09:51:07Z
dc.date.available2026-07-07T09:51:07Z
dc.descriptionWe report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room temperature, and first-principles simulations data at pressures up to 250GPa. The behavior of B2O3 glass under pressure can be described as two broad pressure-overlapping transitions. The first transition starts at P > 1 GPa and proceeds without any changes in thecoordination number of the boron atoms; the other one starts at P > 5 GPa and is accompanied by a gradual increase of coordination number. The second transition is completely reversible; the residual densification of the B2O3 glass after decompression is associated with the incomplete reversibility of the first transformation. The fraction of boron atoms transferred to the 4-coordination state in the glass at P < 10 GPa is much smaller than was assumed from indirect experimental data [4], but is considerably larger (by tens of times) than was previously suggested by the classical molecular dynamics simulations [5,6]. The observed transformations under both compression and decompression are quite broad, contrary to the assumption in Ref. [7]. On the basis of ab-initio results, we also predict the one more transformation under higher pressures to a super-dense phase, in which B atoms become 5- and 6-fold coordinated.
dc.identifierhttps://arxiv.org/abs/0805.1828
dc.identifierhttp://arxiv.org/abs/0805.1828
dc.identifierPhysical Review Letters 101, 035702 (2008)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/165177
dc.subjectDisordered Systems and Neural Networks
dc.titleNature of Structural Transformations in the B2O3 Glass under High Pressure
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