Mechanism of enhanced ionic conductivity by rotational nitrite group in antiperovskite Na3ONO2

2020 ◽  
Vol 8 (40) ◽  
pp. 21265-21272
Author(s):  
Lei Gao ◽  
Hao Zhang ◽  
Yuechao Wang ◽  
Shuai Li ◽  
Ruo Zhao ◽  
...  
Keyword(s):  
Ionic Conductivity ◽  
Dft Calculations ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Neutron Powder Diffraction

Rietveld refinement based on the neutron powder diffraction and DFT calculations revealed the influence of NO2− group on the ionic conductivity of Na3ONO2.

Rietveld Refinement of the Structure of Ba2YCu3O7-xwith Neutron Powder Diffraction Data

1987 ◽  
Vol 26 (Part 2, No. 5) ◽  
pp. L649-L651 ◽  
Author(s):  
Fujio Izumi ◽  
Hajime Asano ◽  
T\=oru Ishigaki ◽  
Eiji Takayama-Muromachi ◽  
Yoshishige Uchida ◽  
...  
Keyword(s):  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Neutron Powder Diffraction ◽  
Powder Diffraction Data ◽  
Neutron Powder Diffraction Data

Measurement of Atomic Elastic Constants by Pulsed Neutron Powder Diffraction

1992 ◽  
Vol 36 ◽  
pp. 577-583
Author(s):  
A. C. Lawson ◽  
G. H. Kwei ◽  
J. A. Goldstone ◽  
B. Cort ◽  
R. I. Sheldon ◽  
...  
Keyword(s):  
High Temperature ◽  
Neutron Diffraction ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Elastic Constants ◽  
Diffraction Data ◽  
High Temperature Superconductors ◽  
Neutron Powder Diffraction ◽  
Neutron Diffraction Data ◽  
Pulsed Neutron

AbstractWe have developed a technique for determining the atomic elastic constants from measurements of the Debye-Waller factors. The Debye-Waller factors are obtained by Rietveld refinement of time-of-flight neutron diffraction data and interpreted in terms of an atomic Debye-Waller temperature. The method is applicable to powders and to materials that must be encapsulated for safety or environmental reasons. We will illustrate our technique with applications to actinide metals, to metallic hydrides and to high-temperature superconductors.

Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations

2016 ◽  
Vol 45 (39) ◽  
pp. 15565-15574 ◽  
Author(s):  
Charlotte Martineau ◽  
Mathieu Allix ◽  
Matthew R. Suchomel ◽  
Florence Porcher ◽  
François Vivet ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Neutron Powder Diffraction ◽  
Complementary Information ◽  
Electron Synchrotron ◽  
Structure And Dynamics ◽  
Fast Mas

The structure and dynamics of Ba5AlF13 are resolved by combining complementary information from powder diffraction, 27Al and 19F ultra-fast MAS NMR and DFT calculations.

Bestimmung der Strukturen von Ba(OH)Cl, Ba(OD)Cl und Ba(OD)Br durch Röntgeneinkristall- und Neutronenpulver-Messungen

1994 ◽  
Vol 209 (2) ◽  
Author(s):  
H. Möller ◽  
K. Beckenkamp ◽  
T. Kellersohn ◽  
H. D. Lutz ◽  
J. K. Cockcroft
Keyword(s):  
Crystal Structures ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Neutron Powder Diffraction

AbstractThe crystal structures of Ba(OD)Cl and Ba(OD)Br have been determined by neutron powder diffraction at 295 K and 1.5 K and Rietveld refinement methods {

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