Nature of the Structural Transformations in B[sub 2]O[sub 3] Glass under High Pressure

Brazhkin, V. V. and Katayama, Y. and Trachenko, K. and Tsiok, O. B. and Lyapin, A. G. and Artacho, E. and Dove, M. T. and Ferlat, G. and Inamura, Y. and Saitoh, H. (2008) Nature of the Structural Transformations in B[sub 2]O[sub 3] Glass under High Pressure. Physical Review Letters, 101 (3). 035702-4. DOI

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We study high-pressure polyamorphism of B2O3 glass using x-ray diffraction up to 10 GPa in the 300–700 K temperature range, in situ volumetric measurements up to 9 GPa, and first-principles simulations. Under pressure, glass undergoes two-stage transformations including a gradual increase of the first B-O (O-B) coordination numbers above 5 GPa. The fraction of boron atoms in the fourfold-coordinated state at P<10 GPa is smaller than was assumed from inelastic x-ray scattering spectroscopy data, but is considerably larger than was previously suggested by the classical molecular dynamics simulations. The observed transformations under both compression and decompression are broad in hydrostatic conditions. On the basis of ab initio results, we also predict one more transformation to a superdense phase, in which B atoms are sixfold coordinated.

Item Type: Article
Uncontrolled Keywords: 08AREP IA56 2008 P
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physical Review Letters
Volume: 101
Page Range: 035702-4
Identification Number:
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:01
Last Modified: 23 Jul 2013 10:01

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