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应用密度泛函方法对LaNi5H6双胞及四面体间隙、八面体间隙和十二面体间隙位置的氢用氦来代替的双胞La2Ni10H11He进行了结构优化和能量计算.对优化后的晶体结构、能带结构、电子态密度(DOS)分布和XRD的进行了分析,计算了LaNi5中不同间隙位置的氦、氚形成能,得到氚衰变产生的3He一般处在八面体和十二面体间隙位置并优先从四面体间隙位置向十二面体间隙位置聚集,氦的存在使晶格膨胀和电子态密度(DOS)分布发生变化导致了氚老化过程中P-C-T曲线的坪台压降低、斜坪增大,氦周围的深势阱是形成氚尾的主要原因之一.
The structure and energy of La2Ni10H11He, a double-substituted La2Ni10H11He, which is substituted by helium in LaNi5H6 doublets and tetrahedral interstices, octahedral interstices and dodecahedron interstitial sites, were calculated by using density functional theory. For the optimized crystal structure, (DOS) distribution and XRD of LaNi5 were calculated. The helium and tritium formation energies at different interstitial sites in LaNi5 were calculated. 3He derived from tritium decay was generally located at the octahedral and dodecahedron interstitial sites and preferentially from The tetrahedral interstitial sites converge to the dodecahedron interstitial sites. The presence of helium causes lattice expansion and distribution of electronic density of states (DOS), which leads to the decrease of PCT table pressure, Deep well is one of the main reasons for the formation of tritiated tail.