Inelastic neutron scattering, lattice dynamics, and high-pressure phase stability of zircon-structured lanthanide orthophosphates

2010 ◽  
Vol 82 (9) ◽  
Author(s):  
Preyoshi P. Bose ◽  
R. Mittal ◽  
S. L. Chaplot ◽  
C.-K. Loong ◽  
L. A. Boatner
Keyword(s):  
High Pressure ◽  
Neutron Scattering ◽  
Phase Stability ◽  
Lattice Dynamics ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
High Pressure Phase ◽  
Lanthanide Orthophosphates ◽  
Pressure Phase

High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach

2015 ◽  
Vol 28 (2) ◽  
pp. 168-172
Author(s):  
Zhao-yi Zeng ◽  
Cui-e Hu ◽  
Xun Liu ◽  
Zhang Wei ◽  
Ling-cang Cai
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Phase Stability ◽  
Lattice Dynamics ◽  
High Pressure Phase ◽  
Self Consistent ◽  
Pressure Phase

Inelastic Neutron Scattering, Lattice Dynamics and High Pressure Stability of LuVO[sub 4]

2011 ◽  
Author(s):  
Prabhatasree Goel ◽  
R. Mittal ◽  
S. L. Chaplot ◽  
C. K. Loong ◽  
Alka B. Garg ◽  
...  
Keyword(s):  
High Pressure ◽  
Neutron Scattering ◽  
Lattice Dynamics ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Pressure Stability

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 Low-background materials for high pressure cells used in inelastic neutron scattering experiments

2020 ◽  
Vol 21 (3-4) ◽  
pp. 105-116 ◽  
Author(s):  
M.G. Kibble ◽  
V. Laliena ◽  
C.M. Goodway ◽  
E. Lelièvre-Berna ◽  
K.V. Kamenev ◽  
...  
Keyword(s):  
High Pressure ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Low Background
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