• 摘要: 基于第一性原理的密度泛函理论研究LaNi5储氚过程中T衰变为3He前后晶体的几何结构和能量变化,计算得到了在平衡态时3He在储氚的LaNi5合金中的最可几占位为八面体位置和十二面体位置。进一步分析了衰变前后的材料能带结构、电子态密度(DOS)分布。氦的惰性不溶使LaNi5合金晶格膨胀和电子态密度分布发生变化是影响LaNi5储氚过程中坪台压降低、斜坪增大的主要原因。在氦原子周围形成的深势阱是形成氚尾效应的主要原因之一。

     

    Abstract: The density function calculation of electronic structure and energy of La_(2)Ni_(10)T_(12) and La_(2)Ni_(10)T_(11)He(~(3)He in tetrahedral,octahedral or twelve-face polyhedral interstitial) is described.Meanwhile,the equilibrium structure,energy bands and electronic density of states(DOS) are given and discussed.The results indicate that the ~3He,tritium decay product,is most possibly set in octahedral and twelve-face polyhedral interstitial.The changes of crystal structure and DOS caused by ~(3)He are responsible for the decreased(isotherm) plateau pressure,increased isotherm plateau slope and(appearance) of deep-trapped in tritium deposited.

     

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