Radiation tolerance of iron phosphate: A study of amorphous and crystalline structures

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• 作者：Kenny Jolley ; ^{kj14@alumni.le.ac.uk" class="auth_mail" title="E-mail the corresponding author} ; Roger Smith ^{R.Smith@lboro.ac.uk" class="auth_mail" title="E-mail the corresponding author}
• 刊名：Journal of Nuclear Materials
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：479
• 期：Complete
• 页码：347-356
• 全文大小：4675 K

文摘

Iron phosphate has been proposed as a candidate material for the encapsulation of nuclear waste. We studied amorphous and crystalline structures of $F{e}^{2+}F{e}^{3+}{}_2{\left(P_2{O}_7\right)}_2$ and Fe³⁺(PO₃)₃. Amorphous $F{e}^{3+}{}_4{\left(P_2{O}_7\right)}_3$, and two structures comparable with experimentally produced iron phosphate glass (IPG): 40 mol% Fe₂O₃ and 60 mol% P₂O₅, with 4% and 17% Fe²⁺ ion concentrations were also investigated.

A series of constant volume molecular dynamics (MD) simulations of radiation cascades at 4 keV were performed. In the crystal structures, the cascades caused local amorphisation. For the glass structures, the cascades generally produced a rearrangement of atoms but did not significantly alter the overall atomic co-ordination or the ring statistics.

Our work suggests that IPG, especially that with a low Fe²⁺ ion content, is resistant to radiation in the nuclear stopping regime. However, the crystalline material with its transition to a radiation tolerant glassy form, could also be a potential candidate for the containment of nuclear waste.