scholarly journals On the microscopic dynamics of the ‘Einstein solids’ AlV2Al20 and GaV2Al20, and of YV2Al20: a benchmark system for ‘rattling’ excitations

2015 ◽  
Vol 17 (38) ◽  
pp. 24837-24850 ◽  
Author(s):  
Michael Marek Koza ◽  
Hannu Mutka ◽  
Yoshihiko Okamoto ◽  
Jun-ichi Yamaura ◽  
Zenji Hiroi
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Neutron Scattering ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Functional Theory ◽  
Inelastic Response ◽  
Benchmark System

The inelastic response of AV2Al20 (with A = Al, Ga and Y) was probed by high-resolution inelastic neutron scattering experiments and density functional theory (DFT) based lattice dynamics calculations (LDC).

scholarly journals Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 29
Author(s):  
Jiayong Zhang ◽  
Yongqiang Cheng ◽  
Alexander I. Kolesnikov ◽  
Jerry Bernholc ◽  
Wenchang Lu ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Excited States ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Vibrational States ◽  
Functional Theory ◽  
Hydrogen Deuterium ◽  
Zirconium Hydrides

The anharmonic phonon behavior in zirconium hydrides and deuterides, including ϵ-ZrH2, γ-ZrH, and γ-ZrD, has been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The harmonic model failed to reproduce the spectral features observed in the experimental data, indicating the existence of anharmonicity in those materials and the necessity of further explanations. Here, we present a detailed study on the anharmonicity in zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms and solving the corresponding 2D single-particle Schrödinger equation to obtain the eigenfrequencies, which are then convoluted with the instrument resolution. The convoluted INS spectra qualitatively describe the anharmonic peaks in the experimental INS spectra and demonstrate that the anharmonicity originates from the deviations of hydrogen potentials from quadratic behavior in certain directions; the effects are apparent for the higher-order excited vibrational states, but small for the ground and first excited states.

scholarly journals Solid wetting-layers in inorganic nano-reactors: the water in imogolite nanotube case

2020 ◽  
Vol 2 (5) ◽  
pp. 1869-1877 ◽  
Author(s):  
Geoffrey Monet ◽  
Erwan Paineau ◽  
Ziwei Chai ◽  
Mohamed S. Amara ◽  
Andrea Orecchini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Original Structure ◽  
Functional Theory ◽  
Inner Surface ◽  
Wetting Layers

The discovery of an original structure of the water at the inner surface of inorganic aluminogermanate nanotubes and its specific dynamics are reported, based on density functional theory molecular dynamics and inelastic neutron scattering.

Inelastic Neutron Scattering and Density Functional Theory-Molecular Dynamics Study of Si Dynamics in Ti3 SiC2

2013 ◽  
Vol 97 (3) ◽  
pp. 916-922 ◽  
Author(s):  
Gordon J. Kearley ◽  
Veronica Gray ◽  
Daniel P. Riley ◽  
Oliver Kirstein ◽  
Ramzi Kutteh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Functional Theory
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