General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes

Pan, Jie; Cheng, Yang-Tse; Qi, Yue

doi:10.1103/PhysRevB.91.134116

Title: General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes

Authors:: Pan, Jie; Cheng, Yang-Tse; Qi, Yue

Publication Date:: Thu Apr 30 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

OSTI Identifier:: 1182832

Grant/Contract Number:: AC02-05CH11231; 7056410

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 91 Journal Issue: 13; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Pan, Jie, Cheng, Yang-Tse, and Qi, Yue. General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.134116.

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                    Pan, Jie, Cheng, Yang-Tse, & Qi, Yue. General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes.  United States.  https://doi.org/10.1103/PhysRevB.91.134116

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                    Pan, Jie, Cheng, Yang-Tse, and Qi, Yue. Thu .  
"General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes".  United States.  https://doi.org/10.1103/PhysRevB.91.134116.

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@article{osti_1182832,

  title        = {General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes},

  author       = {Pan, Jie and Cheng, Yang-Tse and Qi, Yue},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.91.134116},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 13,

  volume       = 91,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2015},

  month        = {Thu Apr 30 00:00:00 EDT 2015}

}

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Title: General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes

Citation Formats

Li Ion Diffusion Mechanisms in the Crystalline Electrolyte γ-Li[sub 3]PO[sub 4] journal, January 2007

Generalized Gradient Approximation Made Simple journal, October 1996

Challenges for Rechargeable Li Batteries journal, February 2010

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the G W Approach for the Silicon Self-Interstitial journal, January 2009

Arrays of Sealed Silicon Nanotubes As Anodes for Lithium Ion Batteries journal, May 2010

Electronic Structure, Total Energies, and Abundances of the Elementary Point Defects in GaAs journal, September 1985

Silicon Solid Electrolyte Interphase (SEI) of Lithium Ion Battery Characterized by Microscopy and Spectroscopy journal, June 2013

Solid Electrolyte: the Key for High-Voltage Lithium Batteries journal, October 2014

Ionic conductivity in lithium compounds journal, August 1971

Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries journal, December 2012

Transport of thermodynamic information by self‐interstitials between precipitates in silicon journal, May 1988

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

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

Review of selected electrode–solution interactions which determine the performance of Li and Li ion batteries journal, August 2000

A lithium superionic conductor journal, July 2011

Atomic geometry and electronic structure of native defects in GaN journal, September 1994

Ultrathin Multifunctional Oxide Coatings for Lithium Ion Batteries journal, July 2011

Energy Band Structure of Lithium Fluoride Crystals by the Method of Tight Binding journal, October 1971

Periodic boundary conditions in ab initio calculations journal, February 1995

The ionic conductivity of Li-halide crystals journal, January 1950

Ionic Conductivity of Doped NaCl Crystals journal, May 1962

Relations between the Concentrations of Imperfections in Crystalline Solids book, January 1956

Accurate prediction of defect properties in density functional supercell calculations journal, November 2009

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material journal, December 2011

Mechanisms of Li + diffusion in crystalline γ - and β − Li 3 P O 4 electrolytes from first principles journal, November 2007

Role of surface coating on cathode materials for lithium-ion batteries journal, January 2010

Diffusion correlation factors and atomic displacements for the vacancy mechanism journal, July 1981

Positrons in alkali halides journal, July 1975

Enhancing Electrochemical Performance of Silicon Film Anode by Vinylene Carbonate Electrolyte Additive journal, January 2006

First-principles study of LiPON and related solid electrolytes journal, May 2010

Convergence of the formation energies of intrinsic point defects in wurtzite ZnO: first-principles study by projector augmented wave method journal, January 2006

Rutile-TiO 2 Nanocoating for a High-Rate Li 4 Ti 5 O 12 Anode of a Lithium-Ion Battery journal, April 2012

Effects of O vacancies and N or Si substitutions on Li + migration in Li 3 PO 4 electrolytes from first principles journal, November 2008

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy journal, January 2013

In Situ XRD and Electrochemical Study of the Reaction of Lithium with Amorphous Silicon journal, January 2004

Significant improvement of electrochemical properties of AlF3-coated LiNi0.5Co0.2Mn0.3O2 cathode materials journal, February 2012

Amphoteric native defects in semiconductors journal, May 1989

Ultrathin Direct Atomic Layer Deposition on Composite Electrodes for Highly Durable and Safe Li-Ion Batteries journal, April 2010

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes journal, January 2010

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries journal, September 2010

Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase journal, September 2012

Amorphous Columnar Silicon Anodes for Advanced High Voltage Lithium Ion Full Cells: Dominant Factors Governing Cycling Performance journal, January 2013

Determination of Crystal Densities by the Temperature of Flotation Method. Density and Lattice Constant of Lithium Fluoride journal, November 1940

A review on electrolyte additives for lithium-ion batteries journal, November 2006

First-principles calculations for defects and impurities: Applications to III-nitrides journal, April 2004

Toward High Cycle Efficiency of Silicon-Based Negative Electrodes by Designing the Solid Electrolyte Interphase journal, November 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Structures, Li + mobilities, and interfacial properties of solid electrolytes Li 3 PS 4 and Li 3 PO 4 from first principles journal, September 2013

Solubility of Flaws in Heavily-Doped Semiconductors journal, September 1960

Effect of vinylene carbonate (VC) as electrolyte additive on electrochemical performance of Si film anode for lithium ion batteries journal, December 2007

Li Ion Cells Comprising Lithiated Columnar Silicon Film Anodes, TiS 2 Cathodes and Fluoroethyene Carbonate (FEC) as a Critically Important Component journal, January 2012

Colossal Reversible Volume Changes in Lithium Alloys journal, January 2001

Alkali Halides book, January 2001

Measurement of ionic diffusion in lithium fluoride by nuclear magnetic resonance techniques journal, May 1966

Reaction of Li with Alloy Thin Films Studied by In Situ AFM journal, January 2003

The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method journal, February 1985

Defect Thermodynamics and Diffusion Mechanisms in Li 2 CO 3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries journal, March 2013

Effect of Fluoroethylene Carbonate (FEC) on the Performance and Surface Chemistry of Si-Nanowire Li-Ion Battery Anodes journal, December 2011

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

Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion journal, October 1991

Electronic spectrum of crystalline lithium fluoride journal, August 1967

Formation Energy of Individual Cation Vacancies in LiF and NaCl journal, January 1969

Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron journal, June 1986

A new advanced lithium ion battery: Combination of high performance amorphous columnar silicon thin film anode, 5V LiNi0.5Mn1.5O4 spinel cathode and fluoroethylene carbonate-based electrolyte solution journal, August 2013

Lithium Transport in Amorphous Al 2 O 3 and AlF 3 for Discovery of Battery Coatings journal, April 2013

Enhanced thermal stability of a lithiated nano-silicon electrode by fluoroethylene carbonate and vinylene carbonate journal, January 2013

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal, December 1992

Lattice Dynamics of Lithium Fluoride journal, April 1968

Intrinsic defects and conduction characteristics of Sc 2 O 3 in thermionic cathode systems journal, August 2012

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies journal, September 2011

Thermoreflectance of LiF between 12 and 30 eV journal, June 1976

Physical Chemistry of Ionic Materials: Ions and Electrons in Solids book, April 2004

Anomalous High Ionic Conductivity of Nanoporous β-Li3PS4 journal, January 2013

A non-destructive method for measuring the mechanical properties of ultrathin films prepared by atomic layer deposition journal, August 2014

Alloy Design for Lithium-Ion Battery Anodes journal, January 2007

First-principles theory of ionic diffusion with nondilute carriers journal, October 2001

Li Ion Diffusion Mechanisms in the Crystalline Electrolyte γ-Li[sub 3]PO[sub 4]
journal, January 2007

Generalized Gradient Approximation Made Simple
journal, October 1996

Challenges for Rechargeable Li Batteries
journal, February 2010

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the $G W$ Approach for the Silicon Self-Interstitial
journal, January 2009

Arrays of Sealed Silicon Nanotubes As Anodes for Lithium Ion Batteries
journal, May 2010

Electronic Structure, Total Energies, and Abundances of the Elementary Point Defects in GaAs
journal, September 1985

Silicon Solid Electrolyte Interphase (SEI) of Lithium Ion Battery Characterized by Microscopy and Spectroscopy
journal, June 2013

Solid Electrolyte: the Key for High-Voltage Lithium Batteries
journal, October 2014

Ionic conductivity in lithium compounds
journal, August 1971

Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
journal, December 2012

Transport of thermodynamic information by self‐interstitials between precipitates in silicon
journal, May 1988

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

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

Review of selected electrode–solution interactions which determine the performance of Li and Li ion batteries
journal, August 2000

A lithium superionic conductor
journal, July 2011

Atomic geometry and electronic structure of native defects in GaN
journal, September 1994

Ultrathin Multifunctional Oxide Coatings for Lithium Ion Batteries
journal, July 2011

Energy Band Structure of Lithium Fluoride Crystals by the Method of Tight Binding
journal, October 1971

Periodic boundary conditions in ab initio calculations
journal, February 1995

The ionic conductivity of Li-halide crystals
journal, January 1950

Ionic Conductivity of Doped NaCl Crystals
journal, May 1962

Relations between the Concentrations of Imperfections in Crystalline Solids
book, January 1956

Accurate prediction of defect properties in density functional supercell calculations
journal, November 2009

First Principles Study of the Li₁₀GeP₂S₁₂ Lithium Super Ionic Conductor Material
journal, December 2011

Mechanisms of ${Li}^{+}$ diffusion in crystalline $γ$ - and $β − {Li}_{3} P O_{4}$ electrolytes from first principles
journal, November 2007

Role of surface coating on cathode materials for lithium-ion batteries
journal, January 2010

Diffusion correlation factors and atomic displacements for the vacancy mechanism
journal, July 1981

Positrons in alkali halides
journal, July 1975

Enhancing Electrochemical Performance of Silicon Film Anode by Vinylene Carbonate Electrolyte Additive
journal, January 2006

First-principles study of LiPON and related solid electrolytes
journal, May 2010

Convergence of the formation energies of intrinsic point defects in wurtzite ZnO: first-principles study by projector augmented wave method
journal, January 2006

Rutile-TiO ₂ Nanocoating for a High-Rate Li ₄ Ti ₅ O ₁₂ Anode of a Lithium-Ion Battery
journal, April 2012

Effects of O vacancies and N or Si substitutions on ${Li}^{+}$ migration in ${Li}_{3} {PO}_{4}$ electrolytes from first principles
journal, November 2008

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy
journal, January 2013

In Situ XRD and Electrochemical Study of the Reaction of Lithium with Amorphous Silicon
journal, January 2004

Significant improvement of electrochemical properties of AlF3-coated LiNi0.5Co0.2Mn0.3O2 cathode materials
journal, February 2012

Amphoteric native defects in semiconductors
journal, May 1989

Ultrathin Direct Atomic Layer Deposition on Composite Electrodes for Highly Durable and Safe Li-Ion Batteries
journal, April 2010

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
journal, January 2010

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries
journal, September 2010

Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase
journal, September 2012

Amorphous Columnar Silicon Anodes for Advanced High Voltage Lithium Ion Full Cells: Dominant Factors Governing Cycling Performance
journal, January 2013

Determination of Crystal Densities by the Temperature of Flotation Method. Density and Lattice Constant of Lithium Fluoride
journal, November 1940

A review on electrolyte additives for lithium-ion batteries
journal, November 2006

First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

Toward High Cycle Efficiency of Silicon-Based Negative Electrodes by Designing the Solid Electrolyte Interphase
journal, November 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Structures, Li $^{+}$ mobilities, and interfacial properties of solid electrolytes Li $_{3}$ PS $_{4}$ and Li $_{3}$ PO $_{4}$ from first principles
journal, September 2013

Solubility of Flaws in Heavily-Doped Semiconductors
journal, September 1960

Effect of vinylene carbonate (VC) as electrolyte additive on electrochemical performance of Si film anode for lithium ion batteries
journal, December 2007

Li Ion Cells Comprising Lithiated Columnar Silicon Film Anodes, TiS ₂ Cathodes and Fluoroethyene Carbonate (FEC) as a Critically Important Component
journal, January 2012

Colossal Reversible Volume Changes in Lithium Alloys
journal, January 2001

Alkali Halides
book, January 2001

Measurement of ionic diffusion in lithium fluoride by nuclear magnetic resonance techniques
journal, May 1966

Reaction of Li with Alloy Thin Films Studied by In Situ AFM
journal, January 2003

The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
journal, February 1985

Defect Thermodynamics and Diffusion Mechanisms in Li ₂ CO ₃ and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries
journal, March 2013

Effect of Fluoroethylene Carbonate (FEC) on the Performance and Surface Chemistry of Si-Nanowire Li-Ion Battery Anodes
journal, December 2011

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

Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991

Electronic spectrum of crystalline lithium fluoride
journal, August 1967

Formation Energy of Individual Cation Vacancies in LiF and NaCl
journal, January 1969

Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron
journal, June 1986

A new advanced lithium ion battery: Combination of high performance amorphous columnar silicon thin film anode, 5V LiNi0.5Mn1.5O4 spinel cathode and fluoroethylene carbonate-based electrolyte solution
journal, August 2013

Lithium Transport in Amorphous Al ₂ O ₃ and AlF ₃ for Discovery of Battery Coatings
journal, April 2013

Enhanced thermal stability of a lithiated nano-silicon electrode by fluoroethylene carbonate and vinylene carbonate
journal, January 2013

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

Lattice Dynamics of Lithium Fluoride
journal, April 1968

Intrinsic defects and conduction characteristics of Sc $_{2}$ O $_{3}$ in thermionic cathode systems
journal, August 2012

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies
journal, September 2011

Thermoreflectance of LiF between 12 and 30 eV
journal, June 1976

Physical Chemistry of Ionic Materials: Ions and Electrons in Solids
book, April 2004

Anomalous High Ionic Conductivity of Nanoporous β-Li₃PS₄
journal, January 2013

A non-destructive method for measuring the mechanical properties of ultrathin films prepared by atomic layer deposition
journal, August 2014

Alloy Design for Lithium-Ion Battery Anodes
journal, January 2007

First-principles theory of ionic diffusion with nondilute carriers
journal, October 2001