Mass-selective neutron spectroscopy of glassy versus polycrystalline structures in binary mixtures of beryllium and zirconium

Exploiting the unique tandem of VESUVIO and TOSCA inverted geometry spectrometers at the ISIS pulsed neutron and muon source in the United Kingdom, specifically the capability of VESUVIO to measure concurrently neutron diffraction and Compton spectroscopy, we have performed a global study of the structural and dynamical origins of disorder in Zr —Be metallic glasses. To this end, a polycrystalline Zr₃₀Be₇₀ and an amorphous Zr₄₀Be₆₀ systems were investigated in a wide range of temperatures ranging from 10 to 300K. For the first time, neutron diffraction has provided clues as to the structural composition of the polycrystalline Zr₃₀Be₇₀. The Rietveld refinement of the diffraction data has revealed that the polycrystalline system is made up of three distinct structural phases; a hexagonal phase, Be₂Zr, of the P6/mmm symmetry amounting to 87.11%, a second hexagonal phase, Be₅Zr, of the P6/mmm point group symmetry, amounting to 12.89%, as well as trace amounts of a third orthorhombic phase of unspecified stoichiometry. The overall sample stoichiometry, inferred from the dissection of the diffraction data, was in excellent agreement with the Compton results, both confirming the Zr₃₀Be₇₀ formulation. The analysis of INS data agreed very well with the theoretical results from the recursion method. The INS data were cross-validated by the nuclear momentum distributions of both Zr and Be, obtained from the analysis of the NCS data. Systematic differences between the crystalline and amorphous Zr —Be systems were identified in the whole temperature range and attributed to low-frequency mode softening, when going from crystalline to the amorphous phase.