Density-driven structural transformations in B2 O3 glass

A. Zeidler, K. Wezka, D.A.J. Whittaker, P.S. Salmon, A. Baroni, S. Klotz, H.E. Fischer, M.C. Wilding, C.L. Bull, M.G. Tucker, M. Salanne, G. Ferlat, M. Micoulaut

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Abstract

The method of in situ high-pressure neutron diffraction is used to investigate the structure of B2O3glass on compression in the range from ambient to 17.5(5) GPa. The experimental results are supplemented by molecular dynamics simulations made using a newly developed aspherical ion model. The results tie together those obtained from other experimental techniques to reveal three densification regimes. In the first, BO3 triangles are the predominant structural motifs as the pressure is increased from ambient to 6.3(5) GPa, but there is an alteration to the intermediate range order which is associated with the dissolution of boroxol rings. In the second, BO4 motifs replace BO3 triangles at pressures beyond 6.3 GPa and the dissolution of boroxol rings continues until it is completed at 11-14 GPa. In the third, the B-O coordination number continues to increase with pressure to give a predominantly tetrahedral glass, a process that is completed at a pressure in excess of 22.5 GPa. On recovery of the glass to ambient from a pressure of 8.2 GPa, triangular BO3 motifs are recovered but, relative to the uncompressed material, there is a change to the intermediate range order. The comparison between experiment and simulation shows that the aspherical ion model is able to provide results of unprecedented accuracy at pressures up to at least 10 GPa.

Original languageEnglish
Article number024206
JournalPhysical Review B : Condensed Matter and Materials Physics
Volume90
Issue number2
DOIs
Publication statusPublished - 31 Jul 2014

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Glass
glass
triangles
dissolving
Dissolution
Ions
rings
densification
coordination number
Neutron diffraction
neutron diffraction
Densification
ions
simulation
recovery
Molecular dynamics
Compaction
molecular dynamics
Recovery
Computer simulation

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Density-driven structural transformations in B2 O3 glass. / Zeidler, A.; Wezka, K.; Whittaker, D.A.J.; Salmon, P.S.; Baroni, A.; Klotz, S.; Fischer, H.E.; Wilding, M.C.; Bull, C.L.; Tucker, M.G.; Salanne, M.; Ferlat, G.; Micoulaut, M.

In: Physical Review B : Condensed Matter and Materials Physics, Vol. 90, No. 2, 024206, 31.07.2014.

Research output: Contribution to journalArticle

Zeidler, A, Wezka, K, Whittaker, DAJ, Salmon, PS, Baroni, A, Klotz, S, Fischer, HE, Wilding, MC, Bull, CL, Tucker, MG, Salanne, M, Ferlat, G & Micoulaut, M 2014, 'Density-driven structural transformations in B2 O3 glass', Physical Review B : Condensed Matter and Materials Physics, vol. 90, no. 2, 024206. https://doi.org/10.1103/PhysRevB.90.024206
Zeidler, A. ; Wezka, K. ; Whittaker, D.A.J. ; Salmon, P.S. ; Baroni, A. ; Klotz, S. ; Fischer, H.E. ; Wilding, M.C. ; Bull, C.L. ; Tucker, M.G. ; Salanne, M. ; Ferlat, G. ; Micoulaut, M. / Density-driven structural transformations in B2 O3 glass. In: Physical Review B : Condensed Matter and Materials Physics. 2014 ; Vol. 90, No. 2.
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