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A new potential for radiation studies of borosilicate glass
journal contribution
posted on 2016-12-20, 16:44 authored by Amal F. Alharbia, Kenny JolleyKenny Jolley, Roger Smith, Andrew ArcherAndrew Archer, Jamieson ChristieJamieson ChristieBorosilicate glass containing 70 mol% SiO2 and 30 mol% B2O3 is investigated theoretically using fixed charge potentials. An
existing potential parameterisation for borosilicate glass is found to give good agreement for the bond angle and bond length
distributions compared to experimental values but the optimal density is 30% higher than experiment. Therefore the potential
parameters are refitted to give an optimal density of 2.1 g=cm3, in line with experiment. To determine the optimal density, a
series of random initial structures are quenched at a rate of 5 1012 K/s using constant volume molecular dynamics. An average
of 10 such quenches is carried out for each fixed volume. For each quenched structure, the bond angles, bond lengths, mechanical
properties and melting points are determined. The new parameterisation is found to give the density, bond angles, bond lengths
and Young’s modulus comparable with experimental data, however, the melting points and Poisson’s ratio are higher than the
reported experimental values. The displacement energy thresholds are computed to be similar to those determined with the earlier
parameterisation, which is lower than those for ionic crystalline materials.
History
School
- Science
Department
- Mathematical Sciences
Published in
Nuclear Instruments & Methods in Physics ResearchCitation
ALHARBIA, A.F. ... et al, 2016. A new potential for radiation studies of borosilicate glass. Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms, 393, pp. 73-76.Publisher
© ElsevierVersion
- AM (Accepted Manuscript)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Acceptance date
2016-12-01Publication date
2016-12-18Notes
This paper was accepted for publication in the journal Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms, and the definitive published version is available at http://dx.doi.org/10.1016/j.nimb.2016.12.007ISSN
0167-5087Publisher version
Language
- en