First-principles calculations of structural changes in B[sub 2]O[sub 3] glass under pressure

Trachenko, K. and Brazhkin, V. V. and Ferlat, G. and Dove, M. T. and Artacho, E. (2008) First-principles calculations of structural changes in B[sub 2]O[sub 3] glass under pressure. Physical Review B (Condensed Matter and Materials Physics), 78 (17). pp. 172102-4. ISSN 0168-583X DOI 10.1103/PhysRevB.78.172102

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Abstract

Using first-principles calculations, we study pressure effects in B2O3 glass up to 600 GPa and perform a detailed analysis of the densified structure. Below approximately 10 GPa, the glass structure deforms without the appearance of increased coordination numbers. At the same time, some of the BO3 units lose planarity. At higher pressure, we find a gradual increase in fourfold coordinated B atoms. Above approximately 150 GPa, BO5 and BO6 polyhedra appear in the structure, and their proportion increases up to the highest studied pressure of 600 GPa. We propose that our analysis stimulate the search for high-density phases of B2O3.

Item Type: Article
Uncontrolled Keywords: 08AREP IA57 2008 P
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physical Review B (Condensed Matter and Materials Physics)
Volume: 78
Page Range: pp. 172102-4
Identification Number: 10.1103/PhysRevB.78.172102
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:03
Last Modified: 23 Jul 2013 10:08
URI: http://eprints.esc.cam.ac.uk/id/eprint/746

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