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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Evaluation of thermal properties of mixed oxide fuel by molecular dynamics
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Evaluation of thermal properties of mixed oxide fuel by molecular dynamics

机译：通过分子动力学评估混合氧化物燃料的热性能

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摘要

The molar specific heat and the thermal conductivity of PuO_2 and (U, Pu)O_2 solid solution were evaluated by a molecular dynamics (MD) technique. The partially ionic model was used. The calculated molar specific heat of PuO_2 well agreed with the experimental data. The simulation results for the temperature dependence of thermal conductivity of PuO_2, obtained by the Green-Kubo technique, was in good agreement with the experimental data. The Bredig transition did not occur in the MD cell of PuO_2 at high temperature. The variation in the calculated lattice of (U, Pu)O_2 with PuO_(10) content closely followed Vegard's law. The calculated specific heat and thermal conductivity of (U_(0.8), Pu_(0.2))O_2 were in good agreement with the experimental values. From the change in the thermal conductivity of (U, Pu)O_2 with 1)11 content, it was found that the simulated Pu ions mutually act as phonon scattering centers. The simulated (U, Pu)O_2 cell showed both the existence of the Bredig transition and a peak in the specific heat in the vicinity of 2350 K, and provided various information on the diffusion coefficients for anions and cations at high temperature.
机译：通过分子动力学（MD）技术评估了PuO_2和（U，Pu）O_2固溶体的摩尔比热和导热系数。使用了部分离子模型。 PuO_2的摩尔比热与实验数据吻合良好。 Green-Kubo技术获得的PuO_2热导率的温度依赖性模拟结果与实验数据吻合良好。在高温下，PuO_2的MD细胞中没有发生布雷迪格转变。 （U，Pu）O_2的计算晶格随PuO_（10）含量的变化严格遵循Vegard定律。计算得到的（U_（0.8），Pu_（0.2））O_2的比热和导热系数与实验值吻合良好。从（U，Pu）O_2的热导率随1）11含量的变化，发现模拟的Pu离子互为声子散射中心。模拟的（U，Pu）O_2池既显示了Bredig跃迁的存在，又显示了比热在2350 K附近的峰值，并提供了有关高温下阴离子和阳离子的扩散系数的各种信息。

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