UN、PuN 和 (U,Pu)N 的预测热物理性质

C. Galvin, N. Kuganathan, N. J. Barron, R. W. Grimes
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摘要

分子动力学和密度泛函理论模拟用于预测 UN、PuN 和混合 (U,Pu)N 系统热物理性质的晶格和电子贡献。预测的特性包括晶格参数、线性热膨胀、焓和比热容与温度的函数关系。将模拟预测的高温比热容与实验测量结果进行比较,以了解其行为以及实验测量结果出现差异的原因。此外,还研究了在 UN 中添加 U 空位、N 间隙和 Pu 的影响。为此,我们开发了一套新的 PuN 电位参数,并与 Kocevski UN 电位一起使用,从而能够研究混合(U,Pu)N 系统的动力学。缺陷如何影响热物理性质对于理解不同反应堆条件下的燃料行为非常重要,这些机理预测可用于支持数据稀缺的燃料性能代码。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Predicted thermophysical properties of UN, PuN, and (U,Pu)N
Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.
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