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

Dive, A.; Zhang, Ye; Yao, Yan; Martin, S. W.; Banerjee, S.

doi:10.1016/j.ssi.2019.05.014

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

Authors:: Dive, A.; Zhang, Ye; Yao, Yan; Martin, S. W.; Banerjee, S.

Publication Date:: Tue Oct 01 00:00:00 EDT 2019

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.  doi:10.1016/j.ssi.2019.05.014.

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                    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

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                    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.

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@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         = {Tue Oct 01 00:00:00 EDT 2019},

  month        = {Tue Oct 01 00:00:00 EDT 2019}

}

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https://doi.org/10.1016/j.ssi.2019.05.014

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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

Citation Formats

Preparation and characterization of germanium oxy-sulfide GeS2–GeO2 glasses journal, August 2005

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

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

Mixed Glass Former Effect in the System 0.3Li 2 S−0.7[(1− x )SiS 2 − x GeS 2 ]: A Structural Explanation journal, August 1998

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

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

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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

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

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

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

Phase transition and the Ag + -ion diffusion in AgI: Effect of homovalent Br − -ion substitution journal, June 1981

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

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Origin of Outstanding Phase and Moisture Stability in a Na 3 P 1– x As x S 4 Superionic Conductor journal, May 2017

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

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

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

Preparation and characterization of Na3PS4–Na4GeS4 glass and glass-ceramic electrolytes journal, July 2018

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

Infiltration of Solution-Processable Solid Electrolytes into Conventional Li-Ion-Battery Electrodes for All-Solid-State Li-Ion Batteries journal, April 2017

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

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

Structural investigations of yNa2S+(1−y)PS5/2 glasses using Raman and infrared spectroscopies journal, December 2012

Ionic conductivities of various GeS2-based oxy-sulfide amorphous materials prepared by melt-quenching and mechanical milling methods journal, November 2006

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

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

Activation Enthalpy for Diffusion in Glass journal, October 1986

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

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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

Preparation and characterization of germanium oxy-sulfide GeS2–GeO2 glasses
journal, August 2005

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

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

Mixed Glass Former Effect in the System 0.3Li ₂ S−0.7[(1− x )SiS ₂ − x GeS ₂ ]: A Structural Explanation
journal, August 1998

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

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

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

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

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

Phase transition and the ${Ag}^{+}$ -ion diffusion in AgI: Effect of homovalent ${Br}^{-}$ -ion substitution
journal, June 1981

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

Structural origin of the superionic Na conduction in Na ₂ B ₁₀ H ₁₀ closo-borates and enhanced conductivity by Na deficiency for high performance solid electrolytes
journal, January 2016

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journal, May 2017

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

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journal, February 2013

Separable dual-space Gaussian pseudopotentials
journal, July 1996

Transport studies on mechanochemically synthesized amorphous AgI–Ag2 O–CrO3 superionic system
journal, April 2003

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

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journal, February 2015

Preparation and characterization of Na3PS4–Na4GeS4 glass and glass-ceramic electrolytes
journal, July 2018

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

Infiltration of Solution-Processable Solid Electrolytes into Conventional Li-Ion-Battery Electrodes for All-Solid-State Li-Ion Batteries
journal, April 2017

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

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

Fast ion conducting glasses
journal, August 1985

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

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

Structural investigations of yNa2S+(1−y)PS5/2 glasses using Raman and infrared spectroscopies
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Ionic conductivities of various GeS2-based oxy-sulfide amorphous materials prepared by melt-quenching and mechanical milling methods
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journal, January 2015

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