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Register a new userStudy of anharmonicity in Zirconium Hydrides using inelastic neutron scattering and ab-initio computer modeling
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Added by
Anibal Ramirez-Cuesta
Publication date
2020
fields
Physics
and research's language is
English
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The anharmonic phenomena in Zirconium Hydrides and Deuterides, including {epsilon}-ZrH2, {gamma}-ZrH, and {gamma}-ZrD, have been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The observed multiple sharp peaks below harmonic multi-phonon bands in the experimental spectra of all three materials did not show up in the simulated INS spectra based on the harmonic approximation, indicating the existence of strong anharmonicity in those materials and the necessity of further explanations. We present a detailed study on the anharmonicity of zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms, and solving the corresponding 2D single-particle Schrodinger equation to get the eigenfrequencies. The obtained results well describe the experimental INS spectra and show harmonic behavior in the fundamental modes and strong anharmonicity at higher energies.
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Hydrogen arranges at dislocations in palladium to form nanoscale hydrides, changing the vibrational spectra. An ab initio hydrogen potential energy model versus Pd neighbor distances allows us to predict the vibrational excitations for H from absolute zero up to room temperature adjacent to a partial dislocation and with strain. Using the equilibrium distribution of hydrogen with temperature, we predict excitation spectra to explain new incoherent inelastic neutron-scattering measurements. At 0K, dislocation cores trap H to form nanometer-sized hydrides, while increased temperature dissolves the hydrides and disperses H throughout bulk Pd.
We present the structural and dynamical studies of layered vanadium pentaoxide (V2O5). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not show any evidence of structural phase transition or decomposition of {alpha}-V2O5, contrary to the previous transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS) experiments. The inelastic neutron scattering measurements performed up to 673 K corroborate the result of our X-ray diffraction measurements. The analysis of the experimental data is carried out using ab-initio lattice dynamics calculation. The important role of van der-Waals dispersion and Hubbard interactions on the structure and dynamics is revealed through the ab-initio calculations. The calculated anisotropic thermal expansion behavior agrees well with temperature dependent X- ray diffraction. The mechanism of anisotropic thermal expansion and anisotropic linear compressibility is discussed in terms of calculated anisotropy in Gruneisen parameters and elastic coefficients. The calculated Gibbs free energy in various phases of V2O5 is used to understand the high pressure and temperature phase diagram of the compound. Softening of elastic constant (C66) with pressure suggests a possibility of shear mechanism for {alpha} to b{eta} phase transformation under pressure.
We have performed quasielastic and inelastic neutron scattering (QENS and INS) measurements from 300 K to 1173 K to investigate the Na-diffusion and underlying host dynamics in Na2Ti3O7. The QENS data show that the Na atoms undergo localized jumps up to 1173 K. The ab-initio molecular dynamics (AIMD) simulations supplement the measurements and show 1-d long-ranged diffusion along the a-axis above 1500 K. The simulations indicate that the occupancy of the interstitial site is critical for long-range diffusion. The nudged-elastic-band (NEB) calculation confirmed that the activation energy barrier is lowest for diffusion along the a-axis. In the experimental phonon spectra the peaks at 10 and 14 meV are dominated by Na dynamics that disappear on warming, suggesting low-energy phonons significantly contribute to large Na vibrational amplitude at elevated temperatures that enhances the Na hopping probability. We have also calculated the mode Gruneisen parameters of the phonons and thereby calculated the volume thermal expansion coefficient, which is found to be in excellent agreement with available experimental data.
Ba2Ti2Fe2As4O is a self-doped superconductor exhibiting a Tc ~ 21.5 K and containing, distinctively with respect to other Fe-based superconductors, not only [Fe2As2] layers but also conducting [Ti2O] sheets. This compound exhibits a transition at T* ~ 125 K which has tentatively been assigned in the literature to a possible density-wave order. However, the nature of this density wave (whether it is a charge- or spin-induced) is still under debate. Magnetism in Ba2Ti2Fe2As4O has never been experimentally confirmed, which raises the question whether this superconductor might be non-magnetic or exhibiting a very weak magnetism. Here, we report evidence from inelastic neutron scattering (INS) measurements and ab initio calculations of phonon spectra pointing towards absence of magnetism in Ba2Ti2Fe2As4O. The INS measurements did not reveal any noticeable change of the phonon spectra across Tc, neither could magnetic effects be observed within the accessible (Q, E) space, setting Ba2Ti2Fe2As4O as an unconventional superconductor. The effect of magnetism on describing phonon spectra was further investigated by performing ab initio calculations. In this context, non-magnetic calculations reproduced well the measured phonon spectra. Therefore, our results indicate a non-magnetic and unconventional character of the superconductor Ba2Ti2Fe2As4O.
The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the Fe$_3$Si/GaAs multilayers is analyzed by calculating the formation energies and phonon dispersion curves. The differences in charge density, magnetization, and electronic density of states between the configurations are examined. Our calculations unveil that magnetic moments of the Fe atoms tend to align in a plane parallel to the interface, along the [110] direction of the Fe$_3$Si crystallographic unit cell. In some configurations, the spin polarization of interface layers is larger than that of bulk Fe$_3$Si. The effect of the interface on element-specific and layer-resolved phonon density of states is discussed. The Fe-partial phonon density of states measured for the Fe$_3$Si layer thickness of three monolayers is compared with theoretical results obtained for each interface atomic configuration. The best agreement is found for one of the configurations with a mixed Fe-Si interface layer, which reproduces the anomalous enhancement of the phonon density of states below 10 meV
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