Heat capacities of lanthanide and actinide monazite-type ceramics
Heat capacities of lanthanide and actinide monazite-type ceramics
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DOI：
10.1016/j.jnucmat.2015.04.032
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发表时间：
2015-09
影响因子：
3.1
通讯作者：
P. Kowalski;G. Beridze;V. Vinograd;D. Bosbach
中科院分区：
文献类型：
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作者：
P. Kowalski;G. Beridze;V. Vinograd;D. Bosbach
摘要（Ln，An）xPO4独居石型陶瓷被认为是核废料处理的潜在基质。在这项研究中，我们计算了这些化合物的热容和标准熵密度泛函微扰理论。对镧系独居石的计算结果与已有的实验数据吻合较好，并提供了标准热容和熵沿着镧系变化的信息。结果表明，对磷酸铵独居石的研究结果与对等电子镧系化合物的研究结果相似.这表明，锕系独居石上缺失的热力学数据可以基于其镧系类似物的性质进行类似地计算或评估。然而，PuPO 4的计算热容似乎明显低于测量数据。我们认为，这种差异可能表明现有的实验数据或其解释的潜在问题。这表明需要进一步的实验研究的热容量的锕系轴承，独居石型陶瓷。
Abstract (Ln, An) x PO 4 monazite-type ceramics are considered as potential matrices for the disposal of nuclear waste. In this study we computed the heat capacities and the standard entropies of these compounds using density functional perturbation theory. The calculations of lanthanide monazites agree well with the existing experimental data and provide information on the variation of the standard heat capacities and entropies along the lanthanide series. The results for An PO 4 monazites are similar to those obtained for the isoelectronic lanthanide compounds. This suggests that the missing thermodynamic data on actinide monazites could be similarly computed or assessed based on the properties of their lanthanide analogs. However, the computed heat capacity of PuPO 4 appear to be significantly lower than the measured data. We argue that this discrepancy might indicate potential problems with the existing experimental data or with their interpretation. This shows a need for further experimental studies of the heat capacities of actinide-bearing, monazite-type ceramics.