Calculations of thermodynamic properties of PuO2 by the first-principles and lattice vibration
Calculations of thermodynamic properties of PuO2 by the first-principles and lattice vibration
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DOI：
10.1016/j.jnucmat.2008.10.024
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发表时间：
2009-03
影响因子：
3.1
通讯作者：
S. Minamoto;Masato Kato;K. Konashi;Y. Kawazoe
中科院分区：
文献类型：
--
作者：
S. Minamoto;Masato Kato;K. Konashi;Y. Kawazoe
二氧化钚（PuO2）是混合氧化物燃料（MOX燃料）的关键化合物。为了预测PuO2在高温下的热性质，了解MOX燃料的性质是很重要的。本文采用第一性原理和晶格动力学计算相结合的方法对PuO2的热力学性质进行了研究。结合能估计从第一性原理计算，和晶格振动的贡献，总能量的声子计算进行了评估。研究了1500 K以下PuO 2的体积热膨胀、体积弹性模量和比热等热力学性质。
Plutonium dioxide (PuO2) is a key compound of mixed oxide fuel (MOX fuel). To predict the thermal properties of PuO2at high temperature, it is important to understand the properties of MOX fuel. In this study, thermodynamic properties of PuO2were evaluated by coupling of first-principles and lattice dynamics calculation. Cohesive energy was estimated from first-principles calculations, and the contribution of lattice vibration to total energy was evaluated by phonon calculations. Thermodynamic properties such as volume thermal expansion, bulk modulus and specific heat of PuO2were investigated up to 1500K.