First principles calculation for generating new thermal neutron scattering data for Zirconium hydride

Area of Science:

• Nuclear physics and materials science
• Reactor physics and neutronics

Background:

• Neutron interactions with materials are crucial in nuclear reactors, with thermal neutron energies influenced by material lattice parameters.
• Accurate nuclear data, particularly for thermal neutron scattering, is essential for reactor design and safety.
• Existing theoretical models for thermal scattering require further development and experimental validation.

Purpose of the Study:

• To review existing theoretical models for thermal neutron scattering.
• To propose new formalisms for calculating the density of states (DOS) and phonon responses of zirconium hydride.
• To enhance the accuracy of nuclear data evaluations for reactor applications.

Main Methods:

• Review of theoretical models for thermal scattering.
• Development of new formalisms for DOS and phonon response calculations.
• Calculation of the thermal scattering law S(α,β).
• Computation of double differential cross sections.

Main Results:

• The study presents a review of theoretical models and their adequacy in describing thermal scattering events.
• New formalisms are proposed for calculating the density of states and phonon responses of zirconium hydride.
• Calculated double differential cross sections using the thermal scattering law show satisfactory results when compared with other models.

Conclusions:

• Theoretical models for thermal scattering in zirconium hydride need refinement for accurate nuclear data.
• The proposed formalisms offer potential improvements for calculating DOS and phonon responses.
• The application of the thermal scattering law S(α,β) is validated, though its effectiveness can vary based on specific data usage.