scholarly journals Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects

2018 ◽  
Vol 9 (14) ◽  
pp. 3969-3977 ◽  
Author(s):  
Jingrui Li ◽  
Mathilde Bouchard ◽  
Peter Reiss ◽  
Dmitry Aldakov ◽  
Stéphanie Pouget ◽  
...  
Keyword(s):  
Activation Energy ◽  
Neutron Scattering ◽  
First Principles ◽  
Organic Cation ◽  
Quantum Effects ◽  
Elastic Neutron ◽  
Scattering Measurements ◽  
Elastic Neutron Scattering ◽  
Nuclear Quantum Effects

Na ion dynamics in P2-Nax[Ni1/3Ti2/3]O2: a combination of quasi-elastic neutron scattering and first-principles molecular dynamics study

2020 ◽  
Vol 8 (47) ◽  
pp. 25290-25297
Author(s):  
Qian Chen ◽  
Niina H. Jalarvo ◽  
Wei Lai
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
First Principles ◽  
Md Simulations ◽  
First Principle ◽  
Ion Dynamics ◽  
Elastic Neutron ◽  
Elastic Neutron Scattering ◽  
First Principles Molecular Dynamics

The Na dynamics in P2-Nax[Ni1/3Ti2/3]O2 were investigated through a combination of QENS experiments and first-principle MD simulations.

YBa2(Cu1−yZny)3O>6+x: Elastic neutron scattering measurements

1994 ◽  
Vol 235-240 ◽  
pp. 1591-1592 ◽  
Author(s):  
Y. Sidis ◽  
P. Bourges ◽  
B. Hennion ◽  
R. Villeneuve ◽  
G. Collin ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Elastic Neutron ◽  
Scattering Measurements ◽  
Elastic Neutron Scattering

Study of the reorientational motions of NH3 groups in crystalline sulphamic acid by quasi-elastic neutron scattering and heat capacity measurements

1985 ◽  
Vol 63 (7) ◽  
pp. 1940-1948 ◽  
Author(s):  
J. F. Bocquet ◽  
K. Chhor ◽  
G. Lucazeau ◽  
A. J. Dianoux
Keyword(s):  
Activation Energy ◽  
Heat Capacity ◽  
Neutron Scattering ◽  
Relative Magnitude ◽  
Elastic Neutron ◽  
Torsional Frequency ◽  
Elastic Neutron Scattering ◽  
Heat Capacity Measurements ◽  
Sulphamic Acid ◽  
Hydrogen Bondings

Incoherent quasi-elastic neutron scattering experiments between 250–400 K and heat capacity measurements between 10–310 K have been performed on polycrystalline samples of NH3SO3. It is concluded that NH3 groups undergo jumps of 2π/3 and that the associated residence time is of 2 × 10−11 s at 300 K, while the activation energy is equal to 12 kJ mol−1. These results are compared with those in the literature, in particular, we point out that the frequency derived from the Arrhenius relation is in fair agreement with the torsional frequency measured in Raman spectroscopy (247 cm−1) while the activation energy is similar to that found by nmr. Finally the relative magnitude of potential barriers deriving from intra- and intermolecular interactions is estimated from potential calculation based on atom–atom potentials, the dominant terms are due to hydrogen bondings.

Quasi-elastic neutron scattering measurements of liquid germanium

2013 ◽  
Vol 51 (3) ◽  
pp. 281-293 ◽  
Author(s):  
Y. Kato ◽  
Y. Kawakita ◽  
K. Shibata ◽  
S. Takeda ◽  
W.-C. Pilgrim
Keyword(s):  
Neutron Scattering ◽  
Elastic Neutron ◽  
Scattering Measurements ◽  
Elastic Neutron Scattering

Magnetic phases ofEuxSr1−xAs3investigated by specific-heat, susceptibility, and elastic neutron-scattering measurements

1989 ◽  
Vol 39 (16) ◽  
pp. 11775-11782 ◽  
Author(s):  
J. Fischer ◽  
A. Schröder ◽  
H. v. Löhneysen ◽  
W. Bauhofer ◽  
U. Steigenberger
Keyword(s):  
Neutron Scattering ◽  
Specific Heat ◽  
Elastic Neutron ◽  
Magnetic Phases ◽  
Scattering Measurements ◽  
Elastic Neutron Scattering
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