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Understanding the Stability of Salt-Inclusion Phases for Nuclear Waste-forms through Volume-based Thermodynamics.
Scientific Reports ( IF 3.8 ) Pub Date : 2018-Oct-17 , DOI: 10.1038/s41598-018-32903-3 Emily E Moore 1 , Vancho Kocevski 1 , Christian A Juillerat 2 , Gregory Morrison 2 , Mingyang Zhao 3 , Kyle S Brinkman 3 , Hans-Conrad Zur Loye 2 , Theodore M Besmann 1
Scientific Reports ( IF 3.8 ) Pub Date : 2018-Oct-17 , DOI: 10.1038/s41598-018-32903-3 Emily E Moore 1 , Vancho Kocevski 1 , Christian A Juillerat 2 , Gregory Morrison 2 , Mingyang Zhao 3 , Kyle S Brinkman 3 , Hans-Conrad Zur Loye 2 , Theodore M Besmann 1
Affiliation
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Formation enthalpies and Gibbs energies of actinide and rare-earth containing SIMs with silicate and germanate frameworks are reported. Volume-based thermodynamics (VBT) techniques complemented by density functional theory (DFT) were adapted and applied to these complex structures. VBT and DFT results were in closest agreement for the smaller framework silicate structure, whereas DFT in general predicts less negative enthalpies across all SIMs, regardless of framework type. Both methods predict the rare-earth silicates to be the most stable of the comparable structures calculated, with VBT results being in good agreement with the limited experimental values available from drop solution calorimetry.
中文翻译：
通过基于体积的热力学了解核废料形式的盐夹杂相的稳定性。
报道了具有硅酸盐和锗酸盐骨架的锕系元素和含有稀土的SIM的形成焓和吉布斯能。以密度泛函理论 (DFT) 为补充的基于体积的热力学 (VBT) 技术被改编并应用于这些复杂的结构。对于较小的骨架硅酸盐结构，VBT 和 DFT 结果最为一致，而 DFT 通常预测所有 SIM 的负焓较小，无论骨架类型如何。两种方法都预测稀土硅酸盐是计算的可比结构中最稳定的，VBT 结果与滴解量热法获得的有限实验值非常一致。
更新日期：2018-10-17
中文翻译：
通过基于体积的热力学了解核废料形式的盐夹杂相的稳定性。
报道了具有硅酸盐和锗酸盐骨架的锕系元素和含有稀土的SIM的形成焓和吉布斯能。以密度泛函理论 (DFT) 为补充的基于体积的热力学 (VBT) 技术被改编并应用于这些复杂的结构。对于较小的骨架硅酸盐结构，VBT 和 DFT 结果最为一致，而 DFT 通常预测所有 SIM 的负焓较小，无论骨架类型如何。两种方法都预测稀土硅酸盐是计算的可比结构中最稳定的，VBT 结果与滴解量热法获得的有限实验值非常一致。
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