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The anharmonic phenomena in Zirconium Hydrides and Deuterides, including{\epsilon}-ZrH2, {\gamma}-ZrH, and {\gamma}-ZrD, have been investigated fromaspects of inelastic neutron scattering (INS) and lattice dynamics calculationswithin the framework of density functional theory (DFT). The observed multiplesharp peaks below harmonic multi-phonon bands in the experimental spectra ofall three materials did not show up in the simulated INS spectra based on theharmonic approximation, indicating the existence of strong anharmonicity inthose materials and the necessity of further explanations. We present adetailed study on the anharmonicity of zirconium hydrides/deuterides byexploring the 2D potential energy surface of hydrogen/deuterium atoms, andsolving the corresponding 2D single-particle Schrodinger equation to get theeigenfrequencies. The obtained results well describe the experimental INSspectra and show harmonic behavior in the fundamental modes and stronganharmonicity at higher energies.

Study of anharmonicity in Zirconium Hydrides using inelastic neutron scattering and ab-initio computer modeling