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Title: Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Journal Article · · NPG Asia Materials (Online)
DOI:https://doi.org/10.1038/am.2016.7· OSTI ID:1310543

Research Organization:
Univ. of California, San Diego, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0012118; AC02-05CH11231
OSTI ID:
1310543
Alternate ID(s):
OSTI ID: 1559136
Journal Information:
NPG Asia Materials (Online), Vol. 8, Issue 3; ISSN 1884-4057
Publisher:
Nature Publishing Group AsiaCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 66 works
Citation information provided by
Web of Science

References (165)

Electrical Energy Storage and Intercalation Chemistry journal June 1976
Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries journal April 1997
LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density journal June 1980
Lithium Batteries and Cathode Materials journal October 2004
Ultimate Limits to Intercalation Reactions for Lithium Batteries journal October 2014
Chemistry of intercalation compounds: Metal guests in chalcogenide hosts journal January 1978
A thermodynamic study of sodium-intercalated TaS2 and TiS2 journal September 1979
Electrochemical intercalation of sodium in NaxCoO2 bronzes journal August 1981
A novel sol–gel synthesis route to NaVPO4F as cathode material for hybrid lithium ion batteries journal October 2010
Na4Mn9O18 as a positive electrode material for an aqueous electrolyte sodium-ion energy storage device journal March 2010
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials journal January 2011
P2-type Nax[Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries journal April 2012
Li ion diffusion measurements in V2O5 and Li(Co1−xAlx)O2 thin-film battery cathodes journal September 1999
Lithium Diffusion in Layered Li[sub x]CoO[sub 2] journal January 1999
Lithium Diffusion in Li[sub x]CoO[sub 2] (0.45 < x < 0.7) Intercalation Cathodes journal January 2001
First principles study of Li diffusion in I-Li 2 NiO 2 structure journal January 2009
Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials journal January 2004
NMR, DSC and high pressure electrical conductivity studies of liquid and hybrid electrolytes journal September 1999
Electrolytes and Interphases in Li-Ion Batteries and Beyond journal October 2014
Lithium Lanthanum Titanates:  A Review journal October 2003
Inorganic solid Li ion conductors: An overview journal June 2009
A lithium superionic conductor journal July 2011
Fast Na+-ion transport in skeleton structures journal February 1976
Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li 7 La 3 Zr 2 O 12 journal January 2013
Synthesis of a new lithium ionic conductor, thio-LISICON–lithium germanium sulfide system journal May 2000
Design principles for solid-state lithium superionic conductors journal August 2015
Crystal structures and crystal chemistry in the system Na1+xZr2SixP3−xO12 journal February 1976
Structural classification and properties of the layered oxides journal January 1980
Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations journal September 2014
Recharging lithium battery research with first-principles methods journal March 2011
Recent progress in cathode materials research for advanced lithium ion batteries journal May 2012
Recent Advances in First Principles Computational Research of Cathode Materials for Lithium-Ion Batteries journal April 2012
Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties journal January 2014
Kinetics of Materials book September 2005
Frequency factors and isotope effects in solid state rate processes journal January 1957
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses journal June 2006
Structural requirements for fast lithium ion migration in Li10GeP2S12 journal January 2012
First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material journal December 2011
Phase stability, electrochemical stability and ionic conductivity of the Li 10±1 MP 2 X 12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors journal January 2013
Unified Approach for Molecular Dynamics and Density-Functional Theory journal November 1985
One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductor journal July 2012
Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries journal February 2006
Structural and Electrochemical Characterizations of P2 and New O3-Na x Mn 1-y Fe y O 2 Phases Prepared by Auto-Combustion Synthesis for Na-Ion Batteries journal January 2013
Atomistic Simulation Studies of Lithium and Proton Insertion in Spinel Lithium Manganates journal October 1997
Ab initio molecular-dynamics studies on Li x Mn 2 O 4 as cathode material for lithium secondary batteries journal July 2004
Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods journal August 2010
Electronic, Structural, and Electrochemical Properties of LiNi x Cu y Mn 2– xy O 4 (0 < x < 0.5, 0 < y < 0.5) High-Voltage Spinel Materials journal June 2011
First-principles study of lithium ion migration in lithium transition metal oxides with spinel structure journal January 2012
Phase Stability of Post-spinel Compound AMn 2 O 4 (A = Li, Na, or Mg) and Its Application as a Rechargeable Battery Cathode journal July 2013
A Survey of first-row ternary oxides LiMO2 (M = Sc-Cu) journal January 1987
The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes journal May 2014
Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries journal January 2014
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations journal August 2011
Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the LiFePO 4 Olivine-Type Battery Material journal October 2005
Particle Size Dependence of the Ionic Diffusivity journal October 2010
Structure and Stability of Sodium Intercalated Phases in Olivine FePO 4 journal July 2010
Characterization of Na-based phosphate as electrode materials for electrochemical cells journal November 2011
Reversible NaFePO4 electrode for sodium secondary batteries journal August 2012
Synthesis and Crystal Structure of Maricite and Sodium Iron(III) Hydroxyphosphate journal March 1998
Na-ion mobility in layered Na2FePO4F and olivine Na[Fe,Mn]PO4 journal January 2013
Pyrophosphate Chemistry toward Safe Rechargeable Batteries journal June 2013
High-Voltage Pyrophosphate Cathodes journal May 2012
Neutron and X-ray Diffraction Study of Pyrophosphate-Based Li 2– x MP 2 O 7 (M = Fe, Co) for Lithium Rechargeable Battery Electrodes journal September 2011
New Iron-Based Mixed-Polyanion Cathodes for Lithium and Sodium Rechargeable Batteries: Combined First Principles Calculations and Experimental Study journal June 2012
High-Voltage Pyrophosphate Cathode: Insights into Local Structure and Lithium-Diffusion Pathways journal November 2012
Highly Reversible Li Insertion at 4 V in ɛ-VOPO[sub 4]/α-LiVOPO[sub 4] Cathodes journal January 1999
Electrochemical Insertion Properties of the Novel Lithium Vanadium Fluorophosphate, LiVPO[sub 4]F journal January 2003
A Symmetrical Lithium-Ion Cell Based on Lithium Vanadium Fluorophosphate, LiVPO[sub 4]F journal January 2005
Structural and electrochemical properties of lithium vanadium fluorophosphate, LiVPO4F journal August 2005
LiVPO4F: A new active material for safe lithium-ion batteries journal October 2006
Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing journal September 2011
Phase stability and its impact on the electrochemical performance of VOPO 4 and LiVOPO 4 journal January 2014
A β-VOPO4/ε-VOPO4 composite Li-ion battery cathode journal September 2014
Cathodic performance of VOPO4 with various crystal phases for Li ion rechargeable battery journal November 2002
Vanadyl phosphates of VOPO4 as a cathode of Li-ion rechargeable batteries journal June 2003
Positive electrode materials for lithium batteries based on VOPO4 journal April 2001
Phase transition induced by lithium insertion in αI- and αII-VOPO4 journal August 2004
Chemical and Electrochemical Lithiation of LiVOPO 4 Cathodes for Lithium-Ion Batteries journal June 2014
Microwave-Assisted Solvothermal Synthesis and Characterization of Various Polymorphs of LiVOPO 4 journal April 2013
ε-VOPO[sub 4]: Electrochemical Synthesis and Enhanced Cathode Behavior journal January 2005
Simulated defect and interface engineering for high power Li electrode materials journal March 2011
Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries journal December 2010
Li-ion migration in Li2FeSiO4-related cathode materials: A DFT study journal June 2011
Structural changes on cycling Li2FeSiO4 polymorphs from DFT calculations journal November 2012
Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M=Mn, Fe, Co, Ni): A GGA and GGA+U study journal February 2009
On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M=Fe, Mn, Co, Ni) journal August 2006
Ab initio calculations on Li-ion migration in Li 2 FeSiO 4 cathode material with a P2 1 symmetry structure journal October 2011
Crystal Structure, Energetics, And Electrochemistry of Li 2 FeSiO 4 Polymorphs from First Principles Calculations journal December 2011
Insights into Changes in Voltage and Structure of Li 2 FeSiO 4 Polymorphs for Lithium-Ion Batteries journal May 2012
On the Energetic Stability and Electrochemistry of Li 2 MnSiO 4 Polymorphs journal September 2008
Multicomponent Silicate Cathode Materials for Rechargeable Li-Ion Batteries: An Ab Initio Study journal November 2012
Polymorphism and phase transformations of Li 2 x FeSiO 4 ( 0 x 2 ) from first principles journal December 2011
Li 2 MnSiO 4 Lithium Battery Material: Atomic-Scale Study of Defects, Lithium Mobility, and Trivalent Dopants journal November 2009
A Full Interionic Potential for Na 1+ x Zr 2 Si x P 3- x O 12 Superionic Conductors journal April 2002
Structure, Conductivity, and Ionic Motion in Na 1+ x Zr 2 Si x P 3 - x O 12 : A Simulation Study journal July 2002
Lithium Ion Conduction in LiTi 2 (PO 4 ) 3 and Related Compounds Based on the NASICON Structure: A First-Principles Study journal July 2015
High ionic conductivity in lithium lanthanum titanate journal June 1993
First-Principles Modeling of Lithium Ordering in the LLTO (Li x La 2/3 - x /3 TiO 3 ) Superionic Conductor journal August 2007
Local structure of the Li 1/8 La 5/8 TiO 3 (LLTO) ionic conductor by theoretical simulations journal June 2008
Ion Mobility Pathways of the Li + Conductor Li 0.125 La 0.625 TiO 3 by Ab Initio Simulations journal June 2008
Short-range order and Li+ ion diffusion mechanisms in Li5La9□2(TiO3)16 (LLTO) journal February 2011
Domain boundaries and their influence on Li migration in solid-state electrolyte (La,Li)TiO3 journal February 2015
Fast Lithium Ion Conduction in Garnet-Type Li7La3Zr2O12 journal October 2007
Synthesis and structure analysis of tetragonal Li7La3Zr2O12 with the garnet-related type structure journal August 2009
Solid-State Electrolytes: Revealing the Mechanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations journal March 2014
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
Origin of the Structural Phase Transition in Li 7 La 3 Zr 2 O 12 journal November 2012
Crystal Chemistry and Stability of “Li7La3Zr2O12 ” Garnet: A Fast Lithium-Ion Conductor journal February 2011
Structure and dynamics of the fast lithium ion conductor “Li7La3Zr2O12” journal January 2011
Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li 7+2 xy (La 3– x Rb x )(Zr 2– y Ta y )O 12 (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) Superionic Conductor: A First Principles Investigation journal July 2013
Effects of penta- and trivalent dopants on structure and conductivity of Li7La3Zr2O12 journal June 2015
Effects of Gallium Doping in Garnet-Type Li 7 La 3 Zr 2 O 12 Solid Electrolytes journal April 2015
Solid-state thin-film rechargeable batteries journal February 2005
Li Ion Diffusion Mechanisms in the Crystalline Electrolyte γ-Li[sub 3]PO[sub 4] journal January 2007
Mechanisms of Li + diffusion in crystalline γ - and β Li 3 P O 4 electrolytes from first principles journal November 2007
Effects of O vacancies and N or Si substitutions on Li + migration in Li 3 PO 4 electrolytes from first principles journal November 2008
Computer modeling of lithium phosphate and thiophosphate electrolyte materials journal August 2011
Computer Modeling of Crystalline Electrolytes: Lithium Thiophosphates and Phosphates journal January 2012
Structures, Li + mobilities, and interfacial properties of solid electrolytes Li 3 PS 4 and Li 3 PO 4 from first principles journal September 2013
A sulphide lithium super ion conductor is superior to liquid ion conductors for use in rechargeable batteries journal January 2014
Structures, Thermodynamics, and Li + Mobility of Li 10 GeP 2 S 12 : A First-Principles Analysis journal May 2014
Li 10 SnP 2 S 12 : An Affordable Lithium Superionic Conductor journal October 2013
A new ultrafast superionic Li-conductor: ion dynamics in Li 11 Si 2 PS 12 and comparison with other tetragonal LGPS-type electrolytes journal January 2014
Superionic glass-ceramic electrolytes for room-temperature rechargeable sodium batteries journal January 2012
High sodium ion conductivity of glass–ceramic electrolytes with cubic Na3PS4 journal July 2014
Preparation and characterization of highly sodium ion conducting Na 3 PS 4 –Na 4 SiS 4 solid electrolytes journal January 2014
Role of Na + Interstitials and Dopants in Enhancing the Na + Conductivity of the Cubic Na 3 PS 4 Superionic Conductor journal December 2015
Superionic Conductivity in Lithium-Rich Anti-Perovskites journal August 2012
Ab initio study of the stabilities of and mechanism of superionic transport in lithium-rich antiperovskites journal April 2013
Phase Stability and Transport Mechanisms in Antiperovskite Li 3 OCl and Li 3 OBr Superionic Conductors journal November 2013
Rational Composition Optimization of the Lithium-Rich Li 3 OCl 1– x Br x Anti-Perovskite Superionic Conductors journal May 2015
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations journal September 2010
Lithium Diffusion in Graphitic Carbon journal March 2010
Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations journal January 2015
Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods journal November 2014
Theoretical Study of Li Migration in Lithium–Graphite Intercalation Compounds with Dispersion-Corrected DFT Methods journal January 2014
Edge Effects on the Characteristics of Li Diffusion in Graphene journal August 2010
First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects journal October 2012
Diffusion Mechanism of Lithium Ion through Basal Plane of Layered Graphene journal May 2012
Adsorption and Diffusion of Li on Pristine and Defective Graphene journal May 2012
Li diffusion through doped and defected graphene journal January 2013
The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-Ion Batteries: An Ab Initio Molecular Dynamics Study journal December 2011
Controlling Diffusion of Lithium in Silicon Nanostructures journal March 2010
Lithium intercalation behaviors in Ge and Sn crystalline surfaces journal January 2013
First Principles Calculation of the Interdiffusion Coefficient in Binary Alloys journal February 2005
Lithium diffusion in the spinel phase Li 4 Ti 5 O 12 and in the rocksalt phase Li 7 Ti 5 O 12 of lithium titanate from first principles journal May 2014
Lithium Insertion and Transport in the TiO 2 −B Anode Material: A Computational Study journal October 2009
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
General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes journal April 2015
Lithium Transport in Amorphous Al 2 O 3 and AlF 3 for Discovery of Battery Coatings journal April 2013
How Do Li Atoms Pass through the Al 2 O 3 Coating Layer during Lithiation in Li-ion Batteries? journal July 2013
Sodium Ion Diffusion in Al 2 O 3 : A Distinct Perspective Compared with Lithium Ion Diffusion journal October 2014
A high-throughput infrastructure for density functional theory calculations journal June 2011
FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications journal May 2015
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013
The Electrolyte Genome project: A big data approach in battery materials discovery journal June 2015
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
High-Voltage Pyrophosphate Cathode: Insights into Local Structure and Lithium-Diffusion Pathways journal November 2012
Lithium Batteries and Cathode Materials journal December 2004
Computer Modeling of Crystalline Electrolytes - Lithium Thiophosphates and Phosphates conference January 2011
Lithium Lanthanum Titanates: A Review journal December 2003
Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries. journal May 2006
Fast Lithium Ion Conduction in Garnet-Type Li7La3Zr2O12. journal December 2007
Computer Modeling of Crystalline Electrolytes - Lithium Thiophosphates and Phosphates journal March 2011

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Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor journal September 2016
Materials space of solid-state electrolytes: unraveling chemical composition–structure–ionic conductivity relationships in garnet-type metal oxides using cheminformatics virtual screening approaches journal January 2017
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Computational Studies of Electrode Materials in Sodium-Ion Batteries journal March 2018
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Study of Li atom diffusion in amorphous Li3PO4 with neural network potential journal December 2017
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Predictive modeling and design rules for solid electrolytes journal October 2018
Toward High‐Energy‐Density Lithium Metal Batteries: Opportunities and Challenges for Solid Organic Electrolytes journal January 2020
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Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality? journal March 2019

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