Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (07): 651-653.doi: 10.3866/PKU.WHXB20030717

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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

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