Lattice vibrations inLa(Ce)Fe4Sb12andCoSb3: Inelastic neutron scattering and theory

2006 ◽  
Vol 73 (1) ◽  
Author(s):  
J. L. Feldman ◽  
Pengcheng Dai ◽  
T. Enck ◽  
B. C. Sales ◽  
D. Mandrus ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Lattice Vibrations

The Inelastic Neutron Scattering spectrum of 2,4-Dinitroimidazole and the Reproduction of Its Solid-State Features by Periodic DFT methods

2005 ◽  
Vol 896 ◽  
Author(s):  
Jennifer Ciezak ◽  
Samuel F. Trevino
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Vibrational Energy ◽  
Inelastic Neutron Scattering ◽  
Lattice Vibration ◽  
Inelastic Neutron ◽  
Lattice Vibrations ◽  
Dft Methods ◽  
Scattering Spectrum ◽  
Scattering Spectra

AbstractThe inelastic neutron scattering spectra of 2, 4 –Dinitroimidazole (24DNI) are presented from 25 to 1200 cm-1. Direct comparisons were made to the experimental spectra using solid-state calculation methods at the BLYP/dnd, BP/dnd, and PWC/dnd theory levels. Comparison of the observed and calculated INS spectra revealed that the BLYP/dnd calculations provide the best description of the experimental INS spectrum below 1000 cm-1. The PWC/dnd calculations were found to give the best vibrational agreement with the experimental frequencies above 1000 cm-1. In addition, the six experimental lattice vibrations were assigned. The first overtone of the lattice vibration with the highest vibrational energy is nearly degenerate with one of the fundamental vibrations, suggesting the possibility of a “doorway mode”.

scholarly journals Computing analysis of lattice vibrations of ice VIII

RSC Advances ◽  
2017 ◽  
Vol 7 (51) ◽  
pp. 31789-31794 ◽  
Author(s):  
Shu-Kai Yao ◽  
Peng Zhang ◽  
Ying Zhang ◽  
Ying-Bo Lu ◽  
Tian-Lin Yang ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Dynamic Process ◽  
Inelastic Neutron Scattering ◽  
Lattice Vibration ◽  
Normal Modes ◽  
Inelastic Neutron ◽  
Simulation Methods ◽  
Lattice Vibrations ◽  
Photon Scattering ◽  
Computing Simulation

We devise an approach to link inelastic neutron scattering with photon scattering experiments by computing simulation methods. The dynamic process of 33 normal modes of lattice vibration of Ice VIII are precisely illustrated based on CASTEP code.

Anomalous vibrational modes in acetanilide as studied by inelastic neutron scattering

1992 ◽  
Vol 2 (10) ◽  
pp. 1929-1939 ◽  
Author(s):  
Mariette Barthes ◽  
Juegen Eckert ◽  
Susanna W. Johnson ◽  
Jacques Moret ◽  
Basil I. Swanson ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Vibrational Modes

Inelastic neutron scattering study of icosahedral AlFeCu quasicrystal

1992 ◽  
Vol 2 (2) ◽  
pp. 125-130 ◽  
Author(s):  
M. Quilichini ◽  
B. Hennion ◽  
G. Heger ◽  
S. Lefebvre ◽  
A. Quivy
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Scattering Study ◽  
Neutron Scattering Study
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