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

Treatments of Thermal Neutron Scattering Data and Their Effect on Neutronics Calculations

“…In the calculation of TSL data, the phonon density of states (PDOS) is the fundamental data. In this work, the PDOS of ZrH x is obtained as described in our previous work (Zu et al, 2021). Besides, the incoherent scattering cross sections can be exactly calculated according to the method described previously, and it was also calculated using the same PDOS and will not be discussed in the following parts.…”

“…In our previous work, it was shown that the TSL data given in ENDF/B-VIII.0 and JEFF-3.3 could introduce larger errors into the reactivity of the TRIGA reactors, because the TSL is not obtained from a realistic crystal structure of ZrH x . Therefore, in this work, the TSL data calculated in the work by Zu et al (2021) were adopted in the calculations: the thermal scattering cross sections obtained based on δ-ZrH 1.5 were adopted in ICT003 benchmarks; the thermal scattering cross sections obtained based on ε-ZrH 2 was adopted in HCM003 benchmarks. Except the TSL data, all the other nuclear data were extracted from the newly released CENDL-3.2.…”

“…An advanced TSL data calculation module, called sab_calc (Tang et al, 2021), was developed. Using this module, accurate TSL data has been obtained for some materials, for example Be, ZrH x (Zu et al, 2021). The TSL data can be directly used by the therm_calc module (Zu et al, 2019) to calculate total thermal scattering cross section and double-differential cross section.…”