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Atomic structure and dissolution properties of yttrium-containing phosphate glasses

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journal contribution
posted on 15.09.2017, 08:26 by Yidong Fu, Jamieson Christie
We have conducted classical molecular dynamics simulations of three compositions of yttrium-containing phosphate glasses, to study the atomic structure around yttrium, and understand how yttrium incorporation will affect the glass dissolution rate. The Y-O bond length is about 2.2 Å and the coordination number is 6.3. To avoid effects due to different network connectivities, our compositions were chosen to keep the Qn distribution and network connectivity roughly constant, which was confirmed through direct calculation. For these compositions, the structure of the phosphate network is comprised of finite-length chains of PO4 tetrahedra bound to the network modifiers. We showed that yttrium bonds to 4.2-4.3 of these chains, compared to 3.8 for calcium, and 3.1-3.2 for sodium. This implies that yttrium will bond more parts of the glass to the same place, and therefore, that yttrium incorporation will strengthen phosphate glass against dissolution, making it potentially suitable for radiotherapy applications where a durable glass is required.

History

School

  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Materials

Published in

International Journal of Applied Glass Science

Citation

FU. Y. and CHRISTIE, J.K., 2017. Atomic structure and dissolution properties of yttrium-containing phosphate glasses. International Journal of Applied Glass Science, 8 (4), pp. 412–417.

Publisher

Wiley

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/

Acceptance date

07/09/2017

Publication date

2017

Notes

This is the peer reviewed version of the following article: FU. Y. and CHRISTIE, J.K., 2017. Atomic structure and dissolution properties of yttrium-containing phosphate glasses. International Journal of Applied Glass Science, 8 (4), pp. 412–417, which has been published in final form at https://doi.org/10.1111/ijag.12325. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.

ISSN

2041-1286

Language

en

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