摘要
用密度泛函B3LYP方法,计算了UO_2、UC_2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ΔHf、ΔSf和ΔGf.结果表明,UO2晶体最稳定.
The structure parameters and some thermodynamic functions for UO2, UC2,UCO are calculated using ab initio method. The vibration energies E-v vibration and electronic entropies S-ev for solid U are calculated based on Debye's theories for crystal vibration. Thus the formation thermodynamic functions Delta H-f(circle minus), Delta S-f(circle minus) and Delta G(f)(circle minus) for UO2, UC2 and UCO compound are obtained. Results show that UO2 is stable, while UC2 and UCO are unstable.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2003年第7期651-653,共3页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(10076010)资助项目~~
