论文部分内容阅读
基于热中子散射理论,编制热中子散射数据计算程序Sirius。采用基于密度泛函理论的第一原理冻结声子方法,得到7Li H中7Li和H的声子态密度。利用Sirius程序和声子态密度,获取7Li H的热中子散射数据。理论分析表明,获得的数据合理。
Based on the theory of thermal neutron scattering, Sirius is developed to calculate the thermal neutron scattering data. The phonon state density of 7Li and H in 7Li H was obtained by the first principle of freeze-phonon method based on density functional theory. The thermal neutron scattering data of 7Li H were obtained using the Sirius program and phonon state density. Theoretical analysis shows that the data obtained is reasonable.