Thermal scattering law data generation for hydrogen bound in zirconium hydride based on the phonon density of states from first-principles calculations

Tiejun Zu,Yongqiang Tang,Lipeng Wang,Liangzhi Cao,Hongchun Wu

Annals of Nuclear Energy（2021）

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摘要

•The phonon DOS of ZrH1.5 in δ phase and ZrH2 in ε phase are evaluated by the first-principles calculation.•More accurate thermal scattering cross sections are obtained based on the phonon DOS.•The calculated thermal scattering cross sections are used to neutronics simulations of several TRIGA reactors.

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关键词

Zirconium hydride,First-principles,Thermal scattering law,Thermal scattering cross section,NECP-Atlas

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