skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
 [1];  [1];  [1];  [1];  [1]; ORCiD logo [1];  [2]
  1. School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China
  2. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA
Publication Date:
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.
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. doi:10.1039/C8TA09345H.
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. doi:10.1039/C8TA09345H.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8TA09345H

Save / Share:

Works referenced in this record:

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


Challenges for Rechargeable Li Batteries
journal, February 2010

  • Goodenough, John B.; Kim, Youngsik
  • Chemistry of Materials, Vol. 22, Issue 3, p. 587-603
  • DOI: 10.1021/cm901452z

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

  • Adams, Stefan; Rao, R. Prasada
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 17
  • DOI: 10.1039/b901753d

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

  • Yang, Jianjun; Tse, John S.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 45
  • DOI: 10.1021/jp205057d

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

  • Li, Wen; Wu, Guotao; Araújo, C. Moysés
  • Energy & Environmental Science, Vol. 3, Issue 10
  • DOI: 10.1039/c0ee00052c

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

  • Zhao, Xudong; Zhang, Xu; Wu, Dihua
  • Journal of Materials Chemistry A, Vol. 4, Issue 42
  • DOI: 10.1039/C6TA04986A

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

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

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

  • Adams, Stefan; Prasada Rao, R.
  • Journal of Materials Chemistry, Vol. 22, Issue 16
  • DOI: 10.1039/c2jm16688g

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

  • Nuspl, Gerhard; Takeuchi, Tomonari; Weiß, Armin
  • Journal of Applied Physics, Vol. 86, Issue 10
  • DOI: 10.1063/1.371550

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

  • Yashima, Masatomo; Itoh, Mitsuru; Inaguma, Yoshiyuki
  • Journal of the American Chemical Society, Vol. 127, Issue 10
  • DOI: 10.1021/ja0449224

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

  • Han, Jiantao; Zhu, Jinlong; Li, Yutao
  • Chemical Communications, Vol. 48, Issue 79
  • DOI: 10.1039/c2cc35089k

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

  • Filsø, Mette Ø.; Turner, Michael J.; Gibbs, Gerald V.
  • Chemistry - A European Journal, Vol. 19, Issue 46
  • DOI: 10.1002/chem.201301504

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

  • Fisher, Craig A. J.; Hart Prieto, Veluz M.; Islam, M. Saiful
  • Chemistry of Materials, Vol. 20, Issue 18
  • DOI: 10.1021/cm801262x

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

  • Zhu, Yizhou; He, Xingfeng; Mo, Yifei
  • Journal of Materials Chemistry A, Vol. 4, Issue 9
  • DOI: 10.1039/C5TA08574H

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

  • Anurova, Nataly A.; Blatov, Vladislav A.
  • Acta Crystallographica Section B Structural Science, Vol. 65, Issue 4
  • DOI: 10.1107/S0108768109019880

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

  • Mouta, Rodolpho; Melo, Maria Águida B.; Diniz, Eduardo M.
  • Chemistry of Materials, Vol. 26, Issue 24
  • DOI: 10.1021/cm503717e

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


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

  • Thangadurai, Venkataraman; Adams, Stefan; Weppner, Werner
  • Chemistry of Materials, Vol. 16, Issue 16
  • DOI: 10.1021/cm031176d

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

  • Adams, Stefan; Rao, Rayavarapu Prasada
  • J. Mater. Chem., Vol. 22, Issue 4
  • DOI: 10.1039/C1JM14588F

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

  • Geiger, Charles A.; Alekseev, Evgeny; Lazic, Biljana
  • Inorganic Chemistry, Vol. 50, Issue 3, p. 1089-1097
  • DOI: 10.1021/ic101914e