Calculation and Analysis of Thermal Scattering Law Data for Sub-Stoichiometric Metal Hydrides

This dataset includes phonon density of states, integrated thermal scattering cross sections, and double differential scattering cross sections of zirconium hydride and yttrium hydride with different hydrogen contents included in the article. The data generation process is as follows: first, the phonon density of states is calculated based on lattice dynamics for quasi random structures with different hydrogen contents. Then, the integrated thermal scattering cross section and double differential scattering cross section are generated based on the nuclear data processing software NECP Atlas. Contains two folders, ZrHx and YHx, corresponding to data for zirconium hydride and yttrium hydride, respectively. Among them, the files ZrHx-PDOS.csv and YHx-PDOS.csv are the normalized phonon density of states for zirconium hydride and yttrium hydride, respectively, as shown in Figure 3 of this article; file ZrH1.41_Integrated XS.csv、ZrH1.59_Integrated XS.csv、ZrH1.69_Integrated XS.csv The thermal scattering cross sections of zirconium hydride with different hydrogen contents are shown in Figure 4 of this article, along with ZrH2_Syntheted XS.csv; The files YH1.31_Integrated XS.csv, YH1.59-Integrated XS.csv, YH1.81_Integrated XS.csv, and YH2Integrating XS.csv are the thermal scattering cross sections of yttrium hydride at different hydrogen contents, as shown in Figure 5 of this article; ZrHx-Double differential XS.csv and YHx-Double differential XS are the double differential scattering cross sections of zirconium hydride and yttrium hydride, respectively, as shown in Figures 6 and 7 of this paper.