Low-Frequency Amide Modes in Different Hydrogen-Bonded Forms of Nylon-6 Studied by Inelastic Neutron Scattering and Density-Functional Calculations

2002 ◽  
Vol 35 (10) ◽  
pp. 4175-4182 ◽  
Author(s):  
J. E. Fischer ◽  
N. S. Murthy
Keyword(s):  
Neutron Scattering ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Low Frequency ◽  
Nylon 6 ◽  
Inelastic Neutron ◽  
Hydrogen Bonded

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.

Low-frequency dynamics in superionic borate glasses by coupled Raman and inelastic neutron scattering

1990 ◽  
Vol 41 (6) ◽  
pp. 3778-3785 ◽  
Author(s):  
A. Fontana ◽  
F. Rocca ◽  
M. P. Fontana ◽  
B. Rosi ◽  
A. J. Dianoux
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Low Frequency ◽  
Inelastic Neutron ◽  
Borate Glasses

Incoherent inelastic neutron scattering from polyacetylenes in the low-frequency region

1985 ◽  
Vol 10 (4) ◽  
pp. 293-295 ◽  
Author(s):  
M. Tasumi ◽  
I. Harada ◽  
H. Takeuchi ◽  
H. Shirakawa ◽  
S. Suzuki ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Low Frequency ◽  
Inelastic Neutron ◽  
Frequency Region

Low-frequency single-crystal Raman, far-infrared, and inelastic neutron scattering studies of acetanilide at low temperature

1991 ◽  
Vol 95 (13) ◽  
pp. 5281-5286 ◽  
Author(s):  
Clifford T. Johnston ◽  
Stephen F. Agnew ◽  
Juergen Eckert ◽  
Llewellyn H. Jones ◽  
Basil I. Swanson ◽  
...  
Keyword(s):  
Low Temperature ◽  
Neutron Scattering ◽  
Single Crystal ◽  
Inelastic Neutron Scattering ◽  
Low Frequency ◽  
Far Infrared ◽  
Inelastic Neutron
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