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Borosilicate glass potentials for radiation damage simulations

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journal contribution
posted on 06.03.2015 by Kenny Jolley, Roger Smith, Kitheri Joseph
Three borosilicate glass (SiO2-B2O3) fixed charge potentials from the literature are compared (Delaye and Ghaleb, 1996; Kieu et al., 2011; Rushton, 2006) and their suitability for use in simulations of radiation damage is assessed.For a range of densities, we generate glass structures by quenching at 5×1012 K/s using constant volume Molecular Dynamics. In each case, the bond lengths, mean bond angles, bulk modulus, melting point and displacement energy thresholds are calculated, and where possible compared to experimental data. Whereas the bond lengths and mean bond angles are reasonably well predicted, we find that the potentials predict melting temperatures, bulk moduli and densities that are higher than experimental data.The displacement energy thresholds are generally lower than those for ionic crystalline materials, but show a wider spread of values. However, the barriers for atomic rearrangements, after atoms have been displaced in the equilibrium structures, are very high. This indicates, that the radiation damage produced in the ballistic phase of a collision cascade, is likely to persist for extended time scales. This is in contrast to crystals, where interstitials and vacancies can diffuse rapidly between successive radiation events.

Funding

The work was funded as part of a joint UK-India Nuclear Collaboration through EPSRC [Grant No. EP/K007882/1].

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

Citation

JOLLEY, K., SMITH, R. and JOSEPH, K., 2015. Borosilicate glass potentials for radiation damage simulations. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 352, pp. 140-144.

Publisher

© Elsevier

Version

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/

Publication date

2015

ISSN

0168-583X

Language

en

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