Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study

Yusuke Noda; Koki Nakano; Masanari Otake; Ryo Kobayashi; Masashi Kotobuki; Li Lu; Masanobu Nakayama

doi:10.1063/1.5033460

Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study

APL Materials ◽

10.1063/1.5033460 ◽

2018 ◽

Vol 6 (6) ◽

pp. 060702 ◽

Cited By ~ 14

Author(s):

Yusuke Noda ◽

Koki Nakano ◽

Masanari Otake ◽

Ryo Kobayashi ◽

Masashi Kotobuki ◽

...

Keyword(s):

Molecular Dynamics ◽

Solid Electrolyte ◽

First Principles ◽

Ion Conductivity ◽

Doping Effect ◽

Ca Doping ◽

Nasicon Type ◽

Li Ion ◽

First Principles Molecular Dynamics

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Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics

The Journal of Physical Chemistry C ◽

10.1021/jp3086304 ◽

2012 ◽

Vol 116 (46) ◽

pp. 24476-24481 ◽

Cited By ~ 79

Author(s):

P. Ganesh ◽

P. R. C. Kent ◽

De-en Jiang

Keyword(s):

Molecular Dynamics ◽

Solid Electrolyte ◽

First Principles ◽

Solid Electrolyte Interphase ◽

Li Ion Battery ◽

Graphite Anodes ◽

Li Ion ◽

First Principles Molecular Dynamics

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Dopant effect on Li+ ion transport in NASICON-type solid electrolyte: Insights from molecular dynamics simulations and experiments

Ceramics International ◽

10.1016/j.ceramint.2022.01.075 ◽

2022 ◽

Author(s):

Bhargav Akkinepally ◽

I. Neelakanta Reddy ◽

Tae Jo Ko ◽

Kisoo Yoo ◽

Jaesool Shim

Keyword(s):

Molecular Dynamics ◽

Ion Transport ◽

Solid Electrolyte ◽

Molecular Dynamics Simulations ◽

Dopant Effect ◽

Nasicon Type ◽

Li Ion ◽

Dynamics Simulations

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Bias Imposed Interface between Solid Li-Ion Conductor LiBH4 and Li Metal: First Principles Molecular Dynamics Simulations

ECS Meeting Abstracts ◽

10.1149/ma2012-02/9/764 ◽

2012 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Ion Conductor ◽

Li Ion ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Li-ion conductivity of NASICON-type Li1+2xZr2-xCax(PO4)3 solid electrolyte prepared by spark plasma sintering

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2021.158641 ◽

2021 ◽

pp. 158641

Author(s):

Masashi Kotobuki ◽

Shunichi Yanagiya

Keyword(s):

Solid Electrolyte ◽

Spark Plasma Sintering ◽

Ion Conductivity ◽

Nasicon Type ◽

Plasma Sintering ◽

Spark Plasma ◽

Li Ion

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A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics

Physical Review Materials ◽

10.1103/physrevmaterials.3.105401 ◽

2019 ◽

Vol 3 (10) ◽

Cited By ~ 1

Author(s):

Thuy-Quynh Duong ◽

Carlo Massobrio ◽

Guido Ori ◽

Mauro Boero ◽

Evelyne Martin

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

Transport Modes ◽

First Principles Molecular Dynamics

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Dynamics of an atomic switch computed by first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.52.5243 ◽

1995 ◽

Vol 52 (7) ◽

pp. 5243-5246 ◽

Cited By ~ 10

Author(s):

P. von Allmen ◽

K. Hess

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Atomic Switch ◽

First Principles Molecular Dynamics

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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First‐Principles Molecular Dynamics Study of the Threshold Displacement Energy in LiFe 5 O 8

Crystal Research and Technology ◽

10.1002/crat.202100076 ◽

2021 ◽

pp. 2100076

Author(s):

Shijie Tan ◽

Wei Zhang ◽

Feng Jiao ◽

Yongchuan Zhou ◽

Lu Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Displacement Energy ◽

Threshold Displacement ◽

First Principles Molecular Dynamics

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