scholarly journals Magnetism of theFe2+andCe3+sublattices inCe2O2FeSe2: A combined neutron powder diffraction, inelastic neutron scattering, and density functional study

2014 ◽  
Vol 90 (23) ◽  
Author(s):  
E. E. McCabe ◽  
C. Stock ◽  
J. L. Bettis ◽  
M.-H. Whangbo ◽  
J. S. O. Evans
Keyword(s):  
Neutron Scattering ◽  
Powder Diffraction ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Neutron Powder Diffraction ◽  
Functional Study ◽  
Density Functional Study

Orientational Dynamcs in White Phosphorus (P4)

1994 ◽  
Vol 376 ◽  
Author(s):  
W.A. Kamitakahara ◽  
F. Gompf ◽  
D.A. Neumann
Keyword(s):  
Neutron Scattering ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Inelastic Neutron Scattering ◽  
Polycrystalline Sample ◽  
Inelastic Neutron ◽  
Neutron Powder Diffraction ◽  
White Phosphorus ◽  
Unit Cell ◽  
Plastic Crystal

ABSTRACTAbove To = 196 K, white phosphorus, a solid composed of P4 molecules, exhibits a plastic crystal phase. Below this temperature, the structure is triclinic and orientationally ordered, with six molecules in a unit cell. Using inelastic neutron scattering on a polycrystalline sample, observations were made of the rapid reorientational motions above To, and the librational modes below To. In addition, neutron powder diffraction was used to investigate the crystal structures above and below To.

scholarly journals Neutron Scattering to Characterize Cu/Mg(Li) Destabilized Hydrogen Storage Materials

2010 ◽  
Vol 1262 ◽  
Author(s):  
Maria Helena Braga ◽  
Michael Joseph Wolverton ◽  
Anna Lobet-Megias ◽  
Luc L. Daemen
Keyword(s):  
Vibrational Spectrum ◽  
Hydrogen Storage ◽  
Neutron Scattering ◽  
Powder Diffraction ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Neutron Powder Diffraction ◽  
Hydrogen Storage Materials ◽  
System A ◽  
Diffusion Of Hydrogen

AbstractCu-Li-Mg-(H,D) was studied as an example of destabilizer of the Ti-(H,D) system. A Cu-Li-Mg alloy was prepared resulting in the formation of a system with 60.5 at% of CuLi0.08Mg1.92, 23.9 at% of CuMg2 and 15.6 at% of Cu2Mg. Titanium was added to a fraction of this mixture so that 68.2 at% (47.3 wt%) of the final mixture was Ti. The mixture was ground and kept at 200 °C/473 K for 7h under H2 or 9h under D2 at P = 34 bar. Under those conditions, neutron powder diffraction shows the formation of TiD2, as well as of the deuteride of CuLi0.08Mg1.92. Similarly inelastic neutron scattering shows that at 10 K TiH2 is present in the sample, together with the hydride of CuLi0.08Mg1.92. Interestingly, at 10 K TiH2 is very clearly detected and at 300 K TiH2 is still clearly present as indicated by the neutron vibrational spectrum, but CuLi0.08Mg1.92-H is not detected anymore. These results indicate that Ti(H,D)2 is possibly formed by diffusion of hydrogen from the Cu-Li-Mg-(H,D) alloys. This is an intriguing result since TiH2 is normally synthesized from the metal at T > 400°C/673 K (and most commonly at T ˜ 700 °C/973 K). In the presence of CuLi0.08Mg1.92, TiH2 forms at a temperature that is 300 – 400 K lower than that needed to synthesize it just from the elements.

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 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).

Powder diffraction and inelastic neutron scattering studies of the Na2RbC60 fulleride

2000 ◽  
Vol 10 (6) ◽  
pp. 1443-1449 ◽  
Author(s):  
Kosmas Prassides ◽  
Craig M. Brown ◽  
Serena Margadonna ◽  
Konstantinos Kordatos ◽  
Katsumi Tanigaki ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Powder Diffraction ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron

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.

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