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中国物理学会期刊

U1-xPuxO2热膨胀性质分子动力学模拟研究

CSTR: 32037.14.aps.63.083103

Molecular dynamic study on thermal expansion of U1-xPuxO2

CSTR: 32037.14.aps.63.083103
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  • 基于部分离子势函数的分子动力学方法,研究了U1-xPuxO2(x=0.07,0.15,0.25和0.5)在300–3000 K温度范围和0–1.5 GPa下的热力学性质. 研究发现,在等压和不同温度下,随着钚(Pu)比率的增加,U1-xPuxO2的晶格常数线性减小,线性膨胀系数有所增大,等温压缩系数减小. 通过拟合得到了零压下U1-xPuxO2晶格常数和线膨胀系数随Pu比率变化的经验表达式.

     

    Molecular dynamic simulation is performed to investigate the thermal properties of U1-xPuxO2 (x=0.07, 0.15, 0.25, 0.5) using the potential of partially ionic model at temperatures ranging from 300 to 3000 K and pressures in a range of 0-1.5 GPa. The results indicate that the lattice parameters decrease linearly with Pu ratio increasing under different temperatures. The linear expansion coefficient increases with Pu ratio increasing. The isothermal compressibility decreases with Pu ratio decreasing. In addition, the experience functions of lattice parameter and linear expansion coefficient are also derived.

     

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