Study on Thermal Neutron Scattering Data for ~7LiH
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摘要: 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。Abstract: Based on the theory of thermal neutron scattering, a new code named Sirius was developed to produce the thermal scattering law data. Frequency distributions of 7Li and 1H bound in 7Li H were calculated by first-principles with the frozen-phonon approach. These frequency distributions were utilized in Sirius code to get the thermal scattering law data for 7Li H. Theoretical analysis indicated that the thermal scattering law data is reasonable.
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