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Title: Investigations of the structure of Na2S + P2S5 glassy electrolytes and its impact on Na+ ionic conductivity through ab initio molecular dynamics

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1530625
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Solid State Ionics
Additional Journal Information:
Journal Name: Solid State Ionics Journal Volume: 338 Journal Issue: C; Journal ID: ISSN 0167-2738
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

Dive, A., Zhang, Ye, Yao, Yan, Martin, S. W., and Banerjee, S. Investigations of the structure of Na2S + P2S5 glassy electrolytes and its impact on Na+ ionic conductivity through ab initio molecular dynamics. Netherlands: N. p., 2019. Web. https://doi.org/10.1016/j.ssi.2019.05.014.
Dive, A., Zhang, Ye, Yao, Yan, Martin, S. W., & Banerjee, S. Investigations of the structure of Na2S + P2S5 glassy electrolytes and its impact on Na+ ionic conductivity through ab initio molecular dynamics. Netherlands. https://doi.org/10.1016/j.ssi.2019.05.014
Dive, A., Zhang, Ye, Yao, Yan, Martin, S. W., and Banerjee, S. Tue . "Investigations of the structure of Na2S + P2S5 glassy electrolytes and its impact on Na+ ionic conductivity through ab initio molecular dynamics". Netherlands. https://doi.org/10.1016/j.ssi.2019.05.014.
@article{osti_1530625,
title = {Investigations of the structure of Na2S + P2S5 glassy electrolytes and its impact on Na+ ionic conductivity through ab initio molecular dynamics},
author = {Dive, A. and Zhang, Ye and Yao, Yan and Martin, S. W. and Banerjee, S.},
abstractNote = {},
doi = {10.1016/j.ssi.2019.05.014},
journal = {Solid State Ionics},
number = C,
volume = 338,
place = {Netherlands},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.ssi.2019.05.014

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Works referenced in this record:

Molecular dynamics studies of the vitreous state: Simple ionic systems and silica
journal, August 1976

  • Woodcock, L. V.; Angell, C. A.; Cheeseman, P.
  • The Journal of Chemical Physics, Vol. 65, Issue 4
  • DOI: 10.1063/1.433213

Crystal structures and crystal chemistry in the system Na1+xZr2SixP3−xO12
journal, February 1976


Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal, September 2007

  • VandeVondele, Joost; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2770708

A sulphide lithium super ion conductor is superior to liquid ion conductors for use in rechargeable batteries
journal, January 2014

  • Seino, Yoshikatsu; Ota, Tsuyoshi; Takada, Kazunori
  • Energy Environ. Sci., Vol. 7, Issue 2
  • DOI: 10.1039/C3EE41655K

Design principles for solid-state lithium superionic conductors
journal, August 2015

  • Wang, Yan; Richards, William Davidson; Ong, Shyue Ping
  • Nature Materials, Vol. 14, Issue 10
  • DOI: 10.1038/nmat4369

Preparation and characterization of highly sodium ion conducting Na 3 PS 4 –Na 4 SiS 4 solid electrolytes
journal, January 2014

  • Tanibata, Naoto; Noi, Kousuke; Hayashi, Akitoshi
  • RSC Adv., Vol. 4, Issue 33
  • DOI: 10.1039/C4RA00996G

Insights into the Performance Limits of the Li 7 P 3 S 11 Superionic Conductor: A Combined First-Principles and Experimental Study
journal, March 2016

  • Chu, Iek-Heng; Nguyen, Han; Hy, Sunny
  • ACS Applied Materials & Interfaces, Vol. 8, Issue 12
  • DOI: 10.1021/acsami.6b00833

High temperature sodium batteries: status, challenges and future trends
journal, January 2013

  • Hueso, Karina B.; Armand, Michel; Rojo, Teófilo
  • Energy & Environmental Science, Vol. 6, Issue 3
  • DOI: 10.1039/c3ee24086j

Ionic Conductivity of Mixed Glass Former 0.35Na 2 O + 0.65[ x B 2 O 3 + (1 – x )P 2 O 5 ] Glasses
journal, December 2013

  • Christensen, Randilynn; Olson, Garrett; Martin, Steve W.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 51
  • DOI: 10.1021/jp409497z

A wide-ranging review on Nasicon type materials
journal, February 2011

  • Anantharamulu, N.; Koteswara Rao, K.; Rambabu, G.
  • Journal of Materials Science, Vol. 46, Issue 9
  • DOI: 10.1007/s10853-011-5302-5

High lithium ion conducting glass-ceramics in the system Li2S–P2S5
journal, October 2006


Ionic conductivity of glasses in the MI+M2S+(0.1Ga2S3+0.9GeS2) system (M=Li, Na, K and Cs)
journal, January 2008


Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor
journal, September 2016

  • Chu, Iek-Heng; Kompella, Christopher S.; Nguyen, Han
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep33733

Current trends and future challenges of electrolytes for sodium-ion batteries
journal, January 2016


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


Separable dual-space Gaussian pseudopotentials
journal, July 1996


Molecular Dynamics Modeling of the Structure and Na + -Ion Transport in Na 2 S + SiS 2 Glassy Electrolytes
journal, June 2018

  • Dive, A.; Benmore, C.; Wilding, M.
  • The Journal of Physical Chemistry B, Vol. 122, Issue 30
  • DOI: 10.1021/acs.jpcb.8b04353

Preparation of sodium ion conducting Na3PS4–NaI glasses by a mechanochemical technique
journal, February 2015


High-power all-solid-state batteries using sulfide superionic conductors
journal, March 2016


Sulfide Glass-Ceramic Electrolytes for All-Solid-State Lithium and Sodium Batteries
journal, July 2014

  • Tatsumisago, Masahiro; Hayashi, Akitoshi
  • International Journal of Applied Glass Science, Vol. 5, Issue 3
  • DOI: 10.1111/ijag.12084

Main Challenges for High Performance NAS Battery: Materials and Interfaces
journal, May 2012

  • Wen, Zhaoyin; Hu, Yingying; Wu, Xiangwei
  • Advanced Functional Materials, Vol. 23, Issue 8
  • DOI: 10.1002/adfm.201200473

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

  • VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
  • Computer Physics Communications, Vol. 167, Issue 2
  • DOI: 10.1016/j.cpc.2004.12.014

Advanced materials for sodium-beta alumina batteries: Status, challenges and perspectives
journal, May 2010


A study of the electrical properties of single-crystal and polycrystalline β-alumina using complex plane analysis
journal, August 1977


Fast ion motion in glassy and amorphous materials
journal, December 1983


Evaluation of mechanical properties of Na 2 S–P 2 S 5 sulfide glass electrolytes
journal, January 2015

  • Nose, Masashi; Kato, Atsutaka; Sakuda, Atsushi
  • Journal of Materials Chemistry A, Vol. 3, Issue 44
  • DOI: 10.1039/C5TA05590C

Superionic glass-ceramic electrolytes for room-temperature rechargeable sodium batteries
journal, January 2012

  • Hayashi, Akitoshi; Noi, Kousuke; Sakuda, Atsushi
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms1843

Ionically conductive sulfide-based lithium glasses
journal, August 1990

  • Kennedy, John H.; Zhang, Zhengming; Eckert, Hellmut
  • Journal of Non-Crystalline Solids, Vol. 123, Issue 1-3
  • DOI: 10.1016/0022-3093(90)90804-U

A Plastic-Crystal Electrolyte Interphase for All-Solid-State Sodium Batteries
journal, April 2017

  • Gao, Hongcai; Xue, Leigang; Xin, Sen
  • Angewandte Chemie International Edition, Vol. 56, Issue 20
  • DOI: 10.1002/anie.201702003

Recent progress of glass and glass-ceramics as solid electrolytes for lithium secondary batteries
journal, October 2006


cp2k: atomistic simulations of condensed matter systems
journal, June 2013

  • Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
  • DOI: 10.1002/wcms.1159

Research Development on Sodium-Ion Batteries
journal, October 2014

  • Yabuuchi, Naoaki; Kubota, Kei; Dahbi, Mouad
  • Chemical Reviews, Vol. 114, Issue 23
  • DOI: 10.1021/cr500192f