First principles calculations on order and disorder in La2Ce2O7 and Nd2Ce2O7

2020 ◽  
Vol 22 (25) ◽  
pp. 13930-13941
Author(s):  
Liv-Elisif Kalland ◽  
Chris E. Mohn
Keyword(s):  
Ion Transport ◽  
First Principles ◽  
Local Structure ◽  
First Principles Calculations ◽  
Order And Disorder

Intimacy between collective ion transport and local structure is a key to understanding poorly understood Ln2Ce2O7 to design future SOFCs.

Crystal structure, defect chemistry and oxygen ion transport of the ferroelectric perovskite, Na0.5Bi0.5TiO3: insights from first-principles calculations

2015 ◽  
Vol 3 (32) ◽  
pp. 16574-16582 ◽  
Author(s):  
James A. Dawson ◽  
Hungru Chen ◽  
Isao Tanaka
Keyword(s):  
Ion Transport ◽  
First Principles ◽  
Density Functional ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Oxygen Ion ◽  
Oxygen Vacancy Formation ◽  
Primary Focus ◽  
Ferroelectric Perovskite

Density functional theory (DFT) with the Hubbard U correction is used to investigate the much debated local structure and defect chemistry of NBT, with the primary focus on oxygen vacancy formation and oxygen ion transport

Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations

2015 ◽  
Vol 17 (38) ◽  
pp. 25260-25271 ◽  
Author(s):  
Michael Fischer
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Local Structure ◽  
Water Adsorption ◽  
Adsorption Properties ◽  
First Principles Calculations

The interaction of water with the chabazite-type silicoaluminophosphate SAPO-34 is investigated using first-principles calculations. Models with heterogeneous Si distributions and defects are included, permitting conclusions regarding the influence of variations in the local structure on the water adsorption properties.

Formation of defects and their effects on hydride ion transport properties in a series of K2NiF4-type oxyhydrides

2018 ◽  
Vol 6 (4) ◽  
pp. 1454-1461 ◽  
Author(s):  
Xin Liu ◽  
Tor Svendsen Bjørheim ◽  
Reidar Haugsrud
Keyword(s):  
Ion Transport ◽  
Transport Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Ion Migration ◽  
Hydride Ion

We explore formation and stability of defects, and the hydride ion migration mechanisms in K2NiF4-type oxyhydrides by first principles calculations.

scholarly journals Order and disorder in quaternary atomic laminates from first-principles calculations

2015 ◽  
Vol 17 (47) ◽  
pp. 31810-31821 ◽  
Author(s):  
Martin Dahlqvist ◽  
Johanna Rosen
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ordered Structures ◽  
Order And Disorder ◽  
The Stability

The stability of chemically ordered and disordered quaternary atomic laminates with highly ordered structures are predicted to be stable at typical synthesis temperatures Tsynthesis for TiM2AlC2 (M = Cr, Mo, W) and Ti2M2AlC3 (M = Mo, W) when Tsynthesis < Tdisorder.

Order and Disorder in Calcium Oxalate Monohydrate: Insights from First-Principles Calculations

2019 ◽  
Vol 20 (2) ◽  
pp. 858-865
Author(s):  
Margarita Shepelenko ◽  
Yishay Feldman ◽  
Leslie Leiserowitz ◽  
Leeor Kronik
Keyword(s):  
Calcium Oxalate ◽  
First Principles ◽  
Calcium Oxalate Monohydrate ◽  
First Principles Calculations ◽  
Order And Disorder
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