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|Title: ||Effect of strontium inclusion on the bioactivity of phosphate-based glasses|
|Authors: ||Christie, Jamieson K.|
de Leeuw, Nora H.
|Issue Date: ||2017|
|Citation: ||CHRISTIE, J.K. and DE LEEUW, N.H., 2017. Effect of strontium inclusion on the bioactivity of phosphate-based glasses. Journal of Materials Science, 52 (15), pp. 9014-9022.|
|Abstract: ||We have conducted first-principles and classical molecular dynamics simulations of various compositions of strontium-containing phosphate glasses, to understand how strontium incorporation will change the glasses’ activity when implanted into the body (bioactivity). To perform the classical simulations, we have developed a new interatomic potential, which takes account of the polarizability of the oxygen ions. The Sr-O bond length is ∼ 2.44 − 2.49Å, and the coordination number is 7.5 – 7.8. The Qn distribution and network connectivity were roughly constant for these compositions. Sr bonds to a similar number of phosphate chains as Ca does; based on our previous work [J. K. Christie et al., J. Phys. Chem. B 117, 10652 (2013)], this implies that SrO ↔ CaO substitution will barely change the dissolution rate of these glasses, and that the bioactivity will remain essentially constant. Strontium could therefore be incorporated into phosphate glass for biomedical applications.|
|Description: ||This is an open access article published by Springer and distributed under the terms of the Creative Commons Attribution Licence, http://creativecommons.org/licenses/ by/4.0/|
|Sponsor: ||We thank the UK’s EPSRC for funding (grant EP/J008095/1). Via our membership of the UK’s HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work made use of the facilities of HECToR and ARCHER, the UK’s national high-performance computing service.|
|Publisher Link: ||http://dx.doi.org/10.1007/s10853-017-1155-x|
|Appears in Collections:||Published Articles (Materials)|
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