Radiation tolerance of iron phosphate: a study of amorphous and crystalline structures
Radiation tolerance of iron phosphate: a study of amorphous and crystalline structures
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DOI：
10.1016/j.jnucmat.2016.07.028
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发表时间：
2016-10
影响因子：
3.1
通讯作者：
K. Jolley;Roger Smith
中科院分区：
文献类型：
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作者：
K. Jolley;Roger Smith
磷酸铁已被提出作为核废料封装的候选材料。我们研究了Fe2+Fe3+(P2O7)22和Fe3+(PO3)3的非晶和结晶结构。研究了Fe3+(P2O7)34的非晶态结构，以及与实验制备的磷酸铁玻璃（IPG）相当的两种结构：40 mol% Fe2O3和60 mol% P2O5， Fe2+浓度分别为4%和17%。对4 keV下的辐射级联进行了一系列等体积分子动力学（MD）模拟。在晶体结构中，级联引起局部非晶化。对于玻璃结构，级联通常会产生原子的重排，但不会显著改变整体原子配位或环统计。我们的工作表明，IPG，特别是具有低Fe2+离子含量的IPG，在核停止状态下具有抗辐射能力。然而，晶体材料转变为耐辐射的玻璃状，也可能成为遏制核废料的潜在候选者。
Iron phosphate has been proposed as a candidate material for the encapsulation of nuclear waste. We studied amorphous and crystalline structures of Fe2+Fe3+(P2O7)22 and Fe3+(PO3)3. Amorphous Fe3+(P2O7)34, 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.