Investigation of Thermal Neutron Scattering Mechanisms in Borohydrides

The data were generated using the NJOY/LEAPR code. The phonon density of states (PDOS) required for thermal scattering law calculations was obtained from VASP/Phonopy. Since NJOY/LEAPR can only compute coherent elastic scattering cross sections for a limited set of materials, the coherent elastic scattering calculations were performed with NJOY+NCrystal. Bound nucleus cross sections were taken from S. F. Mughabghab, Atlas of Neutron Resonances, 5th Edition, Elsevier, Amsterdam (2006).Borohydrides (XBH4, X = Li, Na, K) exhibit a synergistic effect between boron (with a large neutron absorption cross section) and hydrogen (with strong neutron moderation capability), which can significantly enhance neutron shielding performance. They can therefore be considered promising neutron shielding materials. However, reliable thermal neutron cross-section data for borohydrides remain lacking. In this work, we computed the incoherent inelastic and incoherent elastic scattering cross sections of borohydrides (XBH4, X = Li, Na, K), and compared them with those of 7LiH.The dataset folder contains five subfolders, with a total of 31 data files.---Subfolder 7lih:- tsl-7li_7lih.dat: Thermal scattering law S(α,β) of 7Li in 7LiH at 300 K, including incoherent inelastic and incoherent elastic scattering (txt format, viewable with any text editor).- tsl-7li_7lih_el_coh.dat: Thermal scattering law S(α,β) of 7Li in 7LiH at 300 K for coherent elastic scattering (txt format).- tsl-h_7lih.dat: Thermal scattering law S(α,β) of H in 7LiH at 300 K, including incoherent inelastic and incoherent elastic scattering (txt format).- tsl-h_7lih_el_coh.dat: Thermal scattering law S(α,β) of H in 7LiH at 300 K for coherent elastic scattering (txt format).Subfolder libh4:- tsl-7li_libh4.dat: S(α,β) of 7Li in LiBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-7li_libh4_el_coh.dat: S(α,β) of 7Li in LiBH4 at 300 K (coherent elastic).- tsl-11b_libh4.dat: S(α,β) of 11B in LiBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-11b_libh4_el_coh.dat: S(α,β) of 11B in LiBH4 at 300 K (coherent elastic).- tsl-h_libh4.dat: S(α,β) of H in LiBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-h_libh4_el_coh.dat: S(α,β) of H in LiBH4 at 300 K (coherent elastic).Subfolder nabh4:- tsl-23na_nabh4.dat: S(α,β) of 23Na in NaBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-23na_nabh4_el_coh.dat: S(α,β) of 23Na in NaBH4 at 300 K (coherent elastic).- tsl-11b_nabh4.dat: S(α,β) of 11B in NaBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-11b_nabh4_el_coh.dat: S(α,β) of 11B in NaBH4 at 300 K (coherent elastic).- tsl-h_nabh4.dat: S(α,β) of H in NaBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-h_nabh4_el_coh.dat: S(α,β) of H in NaBH4 at 300 K (coherent elastic).Subfolder kbh4:- tsl-39k_kbh4.dat: S(α,β) of 39K in KBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-39k_kbh4_el_coh.dat: S(α,β) of 39K in KBH4 at 300 K (coherent elastic).- tsl-11b_kbh4.dat: S(α,β) of 11B in KBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-11b_kbh4_el_coh.dat: S(α,β) of 11B in KBH4 at 300 K (coherent elastic).- tsl-h_kbh4.dat: S(α,β) of H in KBH4 at 300 K (incoherent inelastic + incoherent elastic).- tsl-h_kbh4_el_coh.dat: S(α,β) of H in KBH4 at 300 K (coherent elastic).Subfolder Cross section:- ine_cationX.csv: Incoherent inelastic scattering cross sections of cations (Li, Na, K, 7Li in LiBH4, NaBH4, KBH4, and 7LiH) at 300 K (csv format).- el_incoh_cationX.csv: Incoherent elastic scattering cross sections of the above cations at 300 K (csv format).- el_coh_cationX.csv: Coherent elastic scattering cross sections of the above cations at 300 K (csv format).- ine_B.csv: Incoherent inelastic scattering cross sections of 11B in LiBH4, NaBH4, KBH4 at 300 K (csv format).- el_incoh_B.csv: Incoherent elastic scattering cross sections of 11B in LiBH4, NaBH4, KBH4 at 300 K (csv format).- el_coh_B.csv: Coherent elastic scattering cross sections of 11B in LiBH4, NaBH4, KBH4 at 300 K (csv format).- ine_H.csv: Incoherent inelastic scattering cross sections of H in LiBH4, NaBH4, KBH4, and 7LiH at 300 K (csv format).- el_incoh_H.csv: Incoherent elastic scattering cross sections of H in the above systems at 300 K (csv format).- el_coh_H.csv: Coherent elastic scattering cross sections of H in the above systems at 300 K (csv format).---Note: The TSL files corresponding to coherent elastic scattering（el_coh） are only applicable to the calculation of coherent scattering cross sections, since the bound nucleus cross-section input is coherent in nature.At present, thermal scattering data for borohydrides are largely unavailable. This dataset helps to partially fill this gap and provides useful reference data for evaluating the neutron moderation and shielding performance of borohydrides.