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Metal hydrides are promising moderator materials in advanced reactors, where their thermal neutron scattering cross sections significantly impact the accuracy of reactor design. This study employed special quasi random structure (SQS) and first-principles lattice dynamics methods to calculate parameters such as the phonon density of states for sub-stoichiometric zirconium hydride (ZrHx) and yttrium hydride (YHx). Based on these parameters, thermal scattering law (TSL) data for sub-stoichiometric hydrides were generated using the nuclear data processing code NECP-Atlas. The influence of hydrogen content on the thermal scattering cross sections of hydrides and the effective multiplication factor (keff) of critical assemblies was analyzed. The study shows that variations in hydrogen content within hydrides lead to differences in thermal scattering cross sections, consequently impacting the neutron transport calculations of nuclear reactor. For the ICT003 and ICT013 benchmarks loaded with ZrHx (with H/Zr ≈ 1.6), using TSL derived from with other hydrogen contents resulted in a maximum deviation in the keff of 104 pcm. For the HCM003 benchmarks loaded with ZrH2, the use of TSL from ZrHx with other hydrogen contents led to a maximum deviation in the keff of 147 pcm. The datasets presented in this paper, including the density of states and thermal scattering cross sections of ZrHx and YHx, are openly available at https://www.doi.org/10.57760/sciencedb.j00213.00179 (Please use the private access link https://www.scidb.cn/s/UBnIVj to access the dataset during the peer review process).
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Keywords:
- Zirconium hydride /
- Yttrium hydride /
- Thermal neutron scattering law /
- Thermal neutron scattering cross section
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