The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

2016 ◽  
Vol 18 (45) ◽  
pp. 31277-31285 ◽  
Author(s):  
Michael A. Parkes ◽  
David A. Tompsett ◽  
Mayeul d'Avezac ◽  
Gregory J. Offer ◽  
Nigel P. Brandon ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Defect Structure ◽  
Low Energy ◽  
Ab Initio Study ◽  
Large Database ◽  
Ion Conductor ◽  
Oxide Ion Conductor ◽  
Oxide Ion ◽  
Atomistic Structure

GGA-DFT calculations performed on a large database of 6.7 mol% YSZ structures are compared to previous studies revealing a new low energy defect structure for this important oxide ion conductor.

scholarly journals Comprehensive survey of Nd3+ substitution In La2Mo2O9 oxide-ion conductor

2009 ◽  
Vol 182 (5) ◽  
pp. 1009-1016 ◽  
Author(s):  
Gwenaël Corbel ◽  
Pierrick Durand ◽  
Philippe Lacorre
Keyword(s):  
Ion Conductor ◽  
Oxide Ion Conductor ◽  
Comprehensive Survey ◽  
Oxide Ion

scholarly journals Defect structure in δ-Bi5PbY2O11.5

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9640-9653 ◽  
Author(s):  
Anna Borowska-Centkowska ◽  
Xi Liu ◽  
Marcin Krynski ◽  
Marzena Leszczynska ◽  
Wojciech Wrobel ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Defect Structure ◽  
Md Simulations ◽  
Total Neutron ◽  
Vacancy Ordering ◽  
And Migration ◽  
Migration Pathways ◽  
Oxide Ion

Total neutron scattering analysis and ab initio MD simulations reveal details of oxide ion vacancy ordering and migration pathways.

Sign in / Sign up

Export Citation Format

Share Document