scholarly journals A computational study on the superionic behaviour of ThO2

2016 ◽  
Vol 18 (46) ◽  
pp. 31494-31504 ◽  
Author(s):  
P. S. Ghosh ◽  
A. Arya ◽  
G. K. Dey ◽  
N. Kuganathan ◽  
R. W. Grimes
Keyword(s):  
Phonon Mode ◽  
Computational Study ◽  
Oxygen Sublattice ◽  
Superionic State ◽  
Easy Direction ◽  
Transport Behaviour ◽  
Dynamical Disorder

This study reports DFT and MD study of lattice dynamical, mechanical and anionic transport behaviour of ThO2 in the superionic state. Softening of B1u phonon mode is a precursor to the dynamical disorder of the oxygen sublattice and 〈001〉 is the easy direction for anion migration in the superionic state.

The wustite-spinel interface

1987 ◽  
Vol 45 ◽  
pp. 268-269
Author(s):  
S.R. Summerfelt ◽  
C.B. Carter
Keyword(s):  
Solid State ◽  
Solid State Reaction ◽  
Strain Energy ◽  
Matrix Material ◽  
Lattice Misfit ◽  
Solid State Reactions ◽  
Oxygen Sublattice ◽  
Large Particles ◽  
Small Lattice ◽  
Coherent Interfaces

The wustite-spinel interface can be viewed as a model interface because the wustite and spinel can share a common f.c.c. oxygen sublattice such that only the cations distribution changes on crossing the interface. In this study, the interface has been formed by a solid state reaction involving either external or internal oxidation. In systems with very small lattice misfit, very large particles (>lμm) with coherent interfaces have been observed. Previously, the wustite-spinel interface had been observed to facet on {111} planes for MgFe2C4 and along {100} planes for MgAl2C4 and MgCr2O4, the spinel then grows preferentially in the <001> direction. Reasons for these experimental observations have been discussed by Henriksen and Kingery by considering the strain energy. The point-defect chemistry of such solid state reactions has been examined by Schmalzried. Although MgO has been the principal matrix material examined, others such as NiO have also been studied.

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