scholarly journals First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite

2018 ◽  
Vol 20 (13) ◽  
pp. 8744-8752 ◽  
Author(s):  
Shusuke Kasamatsu ◽  
Osamu Sugino
Keyword(s):  
First Principles ◽  
Ion Conduction ◽  
Ion Migration ◽  
Conduction Mechanisms

Competing and cooperating polarization and ion migration mechanisms in hydroxyapatite are visualized and analyzed using first-principles simulation.

Hydroxide-ion incorporation and conduction mechanisms in tin pyrophosphate – a first-principles study

2015 ◽  
Vol 3 (22) ◽  
pp. 11905-11911 ◽  
Author(s):  
Junya Terasaka ◽  
Kazuaki Toyoura ◽  
Atsutomo Nakamura ◽  
Katsuyuki Matsunaga
Keyword(s):  
First Principles ◽  
Atomic Scale ◽  
Ion Conduction ◽  
Hydroxide Ion ◽  
First Principles Study ◽  
Conduction Mechanisms ◽  
Ion Incorporation

An atomic-scale picture of the hydroxide-ion conduction in tin pyrophosphate (SnP2O7) has theoretically been proposed in the present study.

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.

scholarly journals Ion-conduction mechanisms in NaSICON-type membranes for energy storage and utilization

2015 ◽  
Author(s):  
Anthony H. McDaniel ◽  
Jon F. Ihlefeld ◽  
Norman Charles Bartelt
Keyword(s):  
Energy Storage ◽  
Ion Conduction ◽  
Conduction Mechanisms ◽  
Nasicon Type

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.

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