Zirconium Hydride Thermal Scattering Dataset

This dataset includes the phonon density of states, thermal scattering law data, and double-differential cross sections for ZrH₂ and ZrH₁.₅ calculated based on the Harmonic Approximation (HA), Quasi-Harmonic Approximation (QHA), and Quasi-Harmonic Approximation combined with the Stochastic Self-Consistent Harmonic Approximation (QHA+SSCHA).The phonon density of states was computed using the VASP program, while the thermal scattering law data and double-differential cross sections were obtained by processing the phonon density of states with the NJOY2016 code.All files in this folder can be opened with a text editor.The folder follows a hierarchical directory structure.

The top level contains three types of data: thermal scattering law data for zirconium hydride (tsl-ZrH), formatted in accordance with the ENDF manual and intended to be read and processed by the NJOY2016 code; phonon density of states data, with columns representing phonon energy (eV), phonon DOS of Zr, and phonon DOS of H; and double-differential cross section data, with columns representing incident neutron energy (eV) and double-differential cross section (barn).Each subfolder includes two zirconium hydride phases: ZrH₂ and ZrH₁.₅.For each phase, four calculation methods are provided, identified by the suffixes in the filenames as follows: ENDF-VIII.1 corresponds to data from the ENDF/B-VIII.1 evaluated nuclear data library; HA denotes results from the Harmonic Approximation; QHA denotes results from the Quasi-Harmonic Approximation; and QHA_SSCHA denotes results from the Quasi-Harmonic Approximation combined with the Stochastic Self-Consistent Harmonic Approximation.