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Title: A new potential for radiation studies of borosilicate glass
Authors: Alharbia, Amal F.
Jolley, Kenny
Smith, Roger
Archer, Andrew J.
Christie, Jamieson K.
Keywords: Molecular dynamics
Borosilicate glass
Interatomic potentials
Issue Date: 2016
Publisher: © Elsevier
Citation: 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.
Abstract: Borosilicate 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.
Description: 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.2016.12.007
Version: Accepted for publication
DOI: 10.1016/j.nimb.2016.12.007
URI: https://dspace.lboro.ac.uk/2134/23535
Publisher Link: http://dx.doi.org/10.1016/j.nimb.2016.12.007
ISSN: 0167-5087
Appears in Collections:Published Articles (Maths)
Published Articles (Materials)

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