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

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.

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).

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