Oxide-ion diffusion in brownmillerite-type Ca2AlMnO5+δ from first-principles calculations

2021 ◽  
Author(s):  
Ushio Matsumoto ◽  
Akihide Kuwabara ◽  
Craig Andrew James Fisher ◽  
Hiroki Moriwake ◽  
Isao Tanaka
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Ion Migration ◽  
Oxide Ion

Oxide-ion diffusion pathways in brownmillerite oxides Ca2AlMnO5 and Ca2AlMnO5.5 are systematically investigated using first-principles calculations. These structures reversibly transform into each other by oxidation and reduction. We examine oxide-ion migration...

Oxide-ion conduction via interstitials in scheelite-type LaNbO4: a first-principles study

2018 ◽  
Vol 6 (25) ◽  
pp. 12004-12011 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Yusuke Sakakibara ◽  
Tatsuya Yokoi ◽  
Atsutomo Nakamura ◽  
Katsuyuki Matsunaga
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
First Principles Study ◽  
Oxide Ion Conduction ◽  
Oxide Ion

The interstitial oxide-ion mechanism in scheelite-type lanthanum niobate has theoretically been analyzed using first-principles calculations.

Tavorite-FeSO4F as a potential cathode material for Mg ion batteries: a first principles calculation

2014 ◽  
Vol 16 (42) ◽  
pp. 22974-22978 ◽  
Author(s):  
Jiandong Wu ◽  
Guohua Gao ◽  
Guangming Wu ◽  
Bo Liu ◽  
Huiyu Yang ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Diffusion Properties

The electrochemical and Mg ion diffusion properties of tavorite-Mg0.5FeSO4F were studied by using first principles calculations.

First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2

2012 ◽  
Vol 25 (4) ◽  
pp. 618-622 ◽  
Author(s):  
Hiroki Moriwake ◽  
Akihide Kuwabara ◽  
Craig A. J. Fisher ◽  
Rong Huang ◽  
Taro Hitosugi ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Cathode Material ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Ion Migration

Electronic structure and sodium-ion diffusion in glaserite-type A3−Na1+(MoO4)2 (A = Cs, K) studied with first-principles calculations

2020 ◽  
Vol 357 ◽  
pp. 115484
Author(s):  
A.V. Serdtsev ◽  
D.V. Suetin ◽  
S.F. Solodovnikov ◽  
O.A. Gulyaeva ◽  
N.I. Medvedeva
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Sodium Ion ◽  
First Principles Calculations ◽  
Ion Diffusion

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.

Unveiling the effects of A-site substitutions on the oxygen ion migration in A2−xA′xNiO4+δ by first principles calculations

2018 ◽  
Vol 20 (33) ◽  
pp. 21685-21692 ◽  
Author(s):  
Zhihong Du ◽  
Zijia Zhang ◽  
Anna Niemczyk ◽  
Anna Olszewska ◽  
Ning Chen ◽  
...  
Keyword(s):  
First Principles ◽  
Interstitial Oxygen ◽  
First Principles Calculations ◽  
Migration Energy ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Oxygen Formation ◽  
Oxygen Ion Migration ◽  
And Migration ◽  
A Site

First principles calculations unveil the effects of A-site substitutions on the interstitial oxygen formation and migration energy in A2−xA′xNiO4+δ.

scholarly journals Exploring ion migration in Li2MnSiO4 for Li-ion batteries through strain effects

RSC Advances ◽  
2017 ◽  
Vol 7 (42) ◽  
pp. 26089-26096 ◽  
Author(s):  
Mingzhen Jia ◽  
Hongyan Wang ◽  
Zhandong Sun ◽  
Yuanzheng Chen ◽  
Chunsheng Guo ◽  
...  
Keyword(s):  
First Principles ◽  
Lattice Strain ◽  
Defect Formation ◽  
Ionic Diffusion ◽  
Rate Performance ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Strain Effects ◽  
Ion Migration ◽  
Li Ion

In this paper, first principles calculations were performed to investigate the effect of lattice strain on the ionic diffusion and the defect formation in Li2MnSiO4, which are directly related to the rate performance.

Correlated Li-ion migration in the superionic conductor Li10GeP2S12

2021 ◽  
Author(s):  
Takeshi Yajima ◽  
Yoyo Hinuma ◽  
Satoshi Hori ◽  
Rui Iwasaki ◽  
Ryoji Kanno ◽  
...  
Keyword(s):  
Low Temperature ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
First Principles ◽  
Superionic Conductor ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
Ion Migration ◽  
Li Ion

A combination of single-crystal neutron diffraction experiments at low temperature and first-principles calculations revealed that a correlated migration of the densely packed Li ions governs the overall Li-ion conduction in Li10GeP2S12.

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