物理化学学报 >> 2003, Vol. 19 >> Issue (07): 651-653.doi: 10.3866/PKU.WHXB20030717

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UO2、UC2和UCO分子的结构和热力学性质

王红艳;陈长安;孙颖;朱正和   

  1. 四川大学原子与分子工程所,成都　610065; 1中国工程物理研究院,919信箱71分箱,绵阳　621900
  • 收稿日期:2002-11-04 修回日期:2002-12-31 发布日期:2003-07-15
  • 通讯作者: 王红艳 E-mail:wanghyxx@163.net

Structure and Thermodynamic Properties of UO2, UC2 and UCO

Wang Hong-Yan;Chen Chang-An;Sun Ying;Zhu Zheng-He   

  1. Institute of Atom and Molecular Engineering, Sichuan University,Chengdu　610065; 1China Academy of Engineering Physics, Mianyang　621900
  • Received:2002-11-04 Revised:2002-12-31 Published:2003-07-15
  • Contact: Wang Hong-Yan E-mail:wanghyxx@163.net

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摘要： 用密度泛函B3LYP方法,计算了UO2、UC2和UCO分子的结构和热力学函数,计算了固体U的振动内能Ev、振动和电子熵Sev,以及U在不同气氛（O2、C2、CO）中形成UO2、UC2和UCO晶体的ΔHfΘ、ΔSfΘ和ΔGfΘ.结果表明,UO2晶体最稳定.

关键词: UO2, UC2, UCO, 热力学函数

Abstract: The structure parameters and some thermodynamic functions for UO2, UC2, UCO are calculated using ab initio method. The vibration energies Ev, vibration and electronic entropies Sev for solid U are calculated based on Debye’s theories for crystal vibration. Thus the formation thermodynamic functions ΔHfΘ、ΔSfΘ and ΔGfΘ for UO2, UC2 and UCO compound are obtained. Results show that UO2 is stable, while UC2 and UCO are unstable.

Key words: UO2, UC2, UCO, Thermodynamic function