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Title: Iron phosphate glasses: structure determination and displacement energy thresholds, using a fixed charge potential model
Authors: Joseph, Kitheri
Jolley, Kenny
Smith, Roger
Keywords: Computer simulation
Displacement energy thresholds
Iron phosphate glass
Issue Date: 2015
Publisher: Elsevier (© the authors)
Citation: JOSEPH, K., JOLLEY, K. and SMITH, R., 2015. Iron phosphate glasses: Structure determination and displacement energy thresholds, using a fixed charge potential model. Journal of Non-Crystalline Solids, 411 pp.137-144.
Abstract: Iron phosphate glass is a versatile matrix for the immobilisation of various radioactive elements found in high-level nuclear waste (HLW). Quenched glass structures of iron phosphate glasses with Fe/P ratios of 0.33, 0.67 and 0.75 and with a composition of 40 mol% Fe2O3 and 60 mol% P2O5, with 4% and 17% Fe2 + ion concentrations were generated using molecular dynamics and the threshold displacement energies calculated. In the minimum energy structures, we found that in nearly all cases the P atoms were 4-fold coordinated. The potential energy per atom increased with increasing concentration of Fe2 + ions with similar Fe/P ratio, suggesting that decreasing the Fe2 + content is a stabilising factor. The average bond distances between Fe2 +-O, Fe3 +-O, P-O and O-O were calculated as 2.12, 1.88, 1.5 and 2.5 Å respectively. The threshold displacement energy (Ed) was found to be dependent upon the ion specie, less for Fe2 + ions compared to Fe3 + ions, and was overall slightly lower than that determined for borosilicate glass.
Description: This work is made available according to the conditions of the Creative Commons Attribution 4.0 Unported (CC BY 4.0) licence. Full details of this licence are available at: http://creativecommons.org/licenses/by/4.0/
Sponsor: This work was supported by the Engineering and Physical Sciences Research Council [grant number EP/K007882/1].
Version: Published
DOI: 10.1016/j.jnoncrysol.2014.12.033
URI: https://dspace.lboro.ac.uk/2134/16873
Publisher Link: http://dx.doi.org/10.1016/j.jnoncrysol.2014.12.033
ISSN: 0022-3093
Appears in Collections:Published Articles (Maths)

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