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Article Dans Une Revue Physical Review Letters Année : 2008

Boroxol Rings in Liquid and Vitreous B2 O3 from First Principles

Résumé

We investigate the structural and vibrational properties of glassy B2 O3 using first-principles molecular dynamics simulations. In particular, we determine the boroxol rings fraction f for which there is still no consensus in the literature. Two numerical models containing either a low or a high level of boroxol rings are tested against a gamut of experimental probes (static structure factor, Raman, 11 B and 17 O NMR data). We show that only the boroxol-rich model (f

Domaines

Minéralogie
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Dates et versions

hal-00325742 , version 1 (30-09-2008)

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Guillaume Ferlat, Thibault Charpentier, Ari Paavo Seitsonen, Akira Takada, Michele Lazzeri, et al.. Boroxol Rings in Liquid and Vitreous B2 O3 from First Principles. Physical Review Letters, 2008, 101, pp.065504. ⟨10.1103/PhysRevLett.101.065504⟩. ⟨hal-00325742⟩
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