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Journal ArticleDOI

The structure of vitreous boron oxide

R. L. Mozzi, +1 more
- 01 Aug 1970 - 
- Vol. 3, Iss: 4, pp 251-257
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TLDR
In this article, a new study of the structure of vitreous boron oxide has been made under greatly improved conditions, using Rh Kα radiation with the method of fluorescence excitation, reliable intensity values were measured to 4πsinθ/λ = 20
Abstract
A new study of the structure of vitreous boron oxide has been made under greatly improved conditions. Using Rh Kα radiation with the method of fluorescence excitation, reliable intensity values were measured to 4πsinθ/λ = 20 A−1, and a rigorous interpretation was obtained in terms of pair functions. Each boron is triangularly surrounded by 3 oxygen atoms with a B–O distance of 1.37 A. Each oxygen atom is bonded to 2 boron atoms. The major part of the glass is made up of boroxol groups B3O6 (a hexagonal ring of 3 boron atoms and 3 oxygen atoms with 3 corner oxygen atoms outside the ring). These groups are linked together by sharing the corner oxygen atoms, with randomness in orientation about the B–O bond directions at the shared oxygen atoms. Within the ring the B–O–B angle is 120° and at the shared oxygen it is approximately 130°. There is satisfactory agreement between the calculated and measured pair function distribution curves. In vitreous B2O3 the scheme of bonding does not fill space, and any boroxol group has neighboring groups which are not directly connected to it by B–O and O–B bonds. The measured pair function areas indicate neutral atoms, so that the bonding is predominantly covalent.

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Journal ArticleDOI

Structural and mechanical properties of geopolymers made of aluminosilicate powder with different SiO2/Al2O3 ratio: Molecular dynamics simulation and microstructural experimental study

TL;DR: In this paper, the impacts of different SiO2/Al2O3 ratio on the molecular structural and mechanical properties of geopolymer were investigated by molecular dynamics and experiment.
Journal ArticleDOI

Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations

TL;DR: In this paper, the bulk and surface structures, as well as physical properties such as ionic diffusion and mechanical moduli, of sodium borosilicate and boroaluminosilicate model nuclear waste glasses with composition similar to the international simplified glass (ISG) have been studied using molecular dynamics simulations with the recently developed partial charge composition dependent potentials.
OtherDOI

Boron Oxides, Boric Acid, and Borates

TL;DR: Boron, the fifth element in the periodic table, does not occur in nature in its elemental form. Rather, boron combines with oxygen as a salt or ester of boric acid as mentioned in this paper.
Journal ArticleDOI

Structure of vitreous and molten B2O3 measured by pulsed neutron total scattering

TL;DR: In this paper, the temperature dependence of structure of vitreous and molten B 2 O 3 has been measured from 121 K, through the glass transition temperature T g of 540 K, to 1073 K by means of pulsed neutron total scattering technique.
Journal ArticleDOI

Computer modelling of B2O3. II: Molecular dynamics simulations of vitreous structures

TL;DR: In this article, the authors used interatomic potentials to reproduce the crystal structures of both phases of B2O3 and demonstrated the presence of boroxol rings in the simulated structures.
References
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Journal ArticleDOI

X-Ray Diffraction

Kathleen Lonsdale
- 01 Oct 1971 - 
TL;DR: Lipson and Steeple as mentioned in this paper interpreted X-ray powder diffraction patterns and found that powder-diffraction patterns can be represented by a set of 3-dimensional planes.
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