High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method

Chen, Dajun; Jie, Jianshu; Weng, Mouyi; Li, Shucheng; Chen, Dong; Pan, Feng; Wang, Lin-Wang

doi:10.1039/C8TA09345H

Title: High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method

Abstract

A new BV-Ewald method was developed to calculate Li-ion diffusion pathways more quickly and correctly.

Authors:

Chen, Dajun ^[1]; Jie, Jianshu ^[1]; Weng, Mouyi ^[1]; Li, Shucheng ^[1]; Chen, Dong ^[1];

^[1]; Wang, Lin-Wang ^[2]

School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China
Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA

Publication Date:: 2019-01-15

Sponsoring Org.:: USDOE

OSTI Identifier:: 1489301

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Materials Chemistry. A

Additional Journal Information:: Journal Name: Journal of Materials Chemistry. A Journal Volume: 7 Journal Issue: 3; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Chen, Dajun, Jie, Jianshu, Weng, Mouyi, Li, Shucheng, Chen, Dong, Pan, Feng, and Wang, Lin-Wang. High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method.  United Kingdom: N. p., 2019. 
Web.  doi:10.1039/C8TA09345H.

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                    Chen, Dajun, Jie, Jianshu, Weng, Mouyi, Li, Shucheng, Chen, Dong, Pan, Feng, & Wang, Lin-Wang. High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method.  United Kingdom.  https://doi.org/10.1039/C8TA09345H

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                    Chen, Dajun, Jie, Jianshu, Weng, Mouyi, Li, Shucheng, Chen, Dong, Pan, Feng, and Wang, Lin-Wang. Tue .  
"High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method".  United Kingdom.  https://doi.org/10.1039/C8TA09345H.

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@article{osti_1489301,

  title        = {High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method},

  author       = {Chen, Dajun and Jie, Jianshu and Weng, Mouyi and Li, Shucheng and Chen, Dong and Pan, Feng and Wang, Lin-Wang},

  abstractNote = {A new BV-Ewald method was developed to calculate Li-ion diffusion pathways more quickly and correctly.},

  doi          = {10.1039/C8TA09345H},

  journal      = {Journal of Materials Chemistry. A},

  number       = 3,

  volume       = 7,

  place        = {United Kingdom},

  year         = {2019},

  month        = {1}

}

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Title: High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method

Abstract

Citation Formats

Energy storage devices for future hybrid electric vehicles journal, May 2007

Challenges for Rechargeable Li Batteries journal, February 2010

Lithium Diffusion Pathway in Li 1.3 Al 0.3 Ti 1.7 (PO 4 ) 3 (LATP) Superionic Conductor journal, March 2016

Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes journal, January 2009

Li Ion Diffusion Mechanisms in LiFePO 4 : An ab Initio Molecular Dynamics Study journal, November 2011

Bond valence analysis of structure–property relationships in solid electrolytes journal, September 2006

Determining Ionic Conductivity from Structural Models of Fast Ionic Conductors journal, May 2000

Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N journal, January 2010

Ab initio investigations on bulk and monolayer V 2 O 5 as cathode materials for Li-, Na-, K- and Mg-ion batteries journal, January 2016

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

VESTA : a three-dimensional visualization system for electronic and structural analysis journal, May 2008

Progress and prospective of solid-state lithium batteries journal, February 2013

Recent Developments in the Methods and Applications of the Bond Valence Model journal, December 2009

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Structural requirements for fast lithium ion migration in Li10GeP2S12 journal, January 2012

Lithium ion migration pathways in LiTi2(PO4)3 and related materials journal, November 1999

Crystal Structure and Diffusion Path in the Fast Lithium-Ion Conductor La 0.62 Li 0.16 TiO 3 journal, March 2005

Experimental visualization of lithium conduction pathways in garnet-type Li7La3Zr2O12 journal, January 2012

Visualizing Lithium-Ion Migration Pathways in Battery Materials journal, October 2013

High power lithium ion battery materials by computational design journal, July 2011

Ab initiomolecular dynamics for liquid metals journal, January 1993

Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries journal, October 2004

An effective method to screen sodium-based layered materials for sodium ion batteries journal, March 2018

Lithium Battery Materials Li M PO 4 ( M = Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior journal, September 2008

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries journal, January 2016

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Analysis of ion-migration paths in inorganic frameworks by means of tilings and Voronoi–Dirichlet partition: a comparison journal, June 2009

Concentration of Charge Carriers, Migration, and Stability in Li 3 OCl Solid Electrolytes journal, December 2014

Relationship between bond valence and bond softness of alkali halides and chalcogenides journal, May 2001

Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method journal, October 2012

Structural disorder along the lithium diffusion pathway in cubically stabilized lithium manganese spinel journal, August 2003

Crystal Structure Revision and Identification of Li + -Ion Migration Pathways in the Garnet-like Li 5 La 3 M 2 O 12 (M = Nb, Ta) Oxides journal, August 2004

Ion transport and phase transition in Li 7−x La 3 (Zr 2−x M x )O 12 (M = Ta 5+ , Nb 5+ , x = 0, 0.25) journal, January 2012

Crystal Chemistry and Stability of “Li7La3Zr2O12 ” Garnet: A Fast Lithium-Ion Conductor journal, February 2011

Energy storage devices for future hybrid electric vehicles
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Challenges for Rechargeable Li Batteries
journal, February 2010

Lithium Diffusion Pathway in Li _1.3 Al _0.3 Ti _1.7 (PO ₄ ) ₃ (LATP) Superionic Conductor
journal, March 2016

Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes
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Li Ion Diffusion Mechanisms in LiFePO ₄ : An ab Initio Molecular Dynamics Study
journal, November 2011

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journal, September 2006

Determining Ionic Conductivity from Structural Models of Fast Ionic Conductors
journal, May 2000

Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N
journal, January 2010

Ab initio investigations on bulk and monolayer V ₂ O ₅ as cathode materials for Li-, Na-, K- and Mg-ion batteries
journal, January 2016

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008

Progress and prospective of solid-state lithium batteries
journal, February 2013

Recent Developments in the Methods and Applications of the Bond Valence Model
journal, December 2009

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Structural requirements for fast lithium ion migration in Li10GeP2S12
journal, January 2012

Lithium ion migration pathways in LiTi2(PO4)3 and related materials
journal, November 1999

Crystal Structure and Diffusion Path in the Fast Lithium-Ion Conductor La _0.62 Li _0.16 TiO ₃
journal, March 2005

Experimental visualization of lithium conduction pathways in garnet-type Li7La3Zr2O12
journal, January 2012

Visualizing Lithium-Ion Migration Pathways in Battery Materials
journal, October 2013

High power lithium ion battery materials by computational design
journal, July 2011

Ab initiomolecular dynamics for liquid metals
journal, January 1993

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journal, October 2004

An effective method to screen sodium-based layered materials for sodium ion batteries
journal, March 2018

Lithium Battery Materials Li M PO ₄ ( M = Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior
journal, September 2008

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries
journal, January 2016

Pathway models for fast ion conductors by combination of bond valence and reverse Monte Carlo methods
journal, December 2002

Analysis of ion-migration paths in inorganic frameworks by means of tilings and Voronoi–Dirichlet partition: a comparison
journal, June 2009

Concentration of Charge Carriers, Migration, and Stability in Li ₃ OCl Solid Electrolytes
journal, December 2014

Relationship between bond valence and bond softness of alkali halides and chalcogenides
journal, May 2001

Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method
journal, October 2012

Structural disorder along the lithium diffusion pathway in cubically stabilized lithium manganese spinel
journal, August 2003

Crystal Structure Revision and Identification of Li ⁺ -Ion Migration Pathways in the Garnet-like Li ₅ La ₃ M ₂ O ₁₂ (M = Nb, Ta) Oxides
journal, August 2004

Ion transport and phase transition in Li _7−x La ₃ (Zr _2−x M _x )O ₁₂ (M = Ta ⁵⁺ , Nb ⁵⁺ , x = 0, 0.25)
journal, January 2012

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