Rapidly convergent cluster expansion and application to lithium ion battery materials

Lee, Eunseok; Iddir, Hakim; Benedek, Roy

doi:10.1103/PhysRevB.95.085134

Title: Rapidly convergent cluster expansion and application to lithium ion battery materials

Abstract

The convergence of a cluster expansion for lithium transition-metal (TM) oxides is improved by explicit treatment of TM magnetic moments. The approach is applied to layered LiCoyNi1-yO2 (NC). The ground state and low-lying excited state structures are identified, and the distribution of TM ions and magnetic moment in those structures is investigated to explain the origin of Ni-antisite ions and Jahn-Teller distortion. The developed model also reveals the mechanisms governing the atomic arrangement of NC, including in-plane Co-Co vs Co-Ni competition, magnetic frustration vs disproportionation competition, and cationic interactions spanning adjacent layers.

Authors:

Lee, Eunseok ^[1]; Iddir, Hakim ^[2]; Benedek, Roy ^[3]

Univ. of Alabama, Huntsville, AL (United States). Dept. of Mechanical and Aerospace Engineering
Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division

Publication Date:: Wed Feb 22 00:00:00 EST 2017

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office. Battery Materials Research (BMR) Program; USDOE

OSTI Identifier:: 1544402

Alternate Identifier(s):: OSTI ID: 1344596; OSTI ID: 1872942

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B

Additional Journal Information:: Journal Volume: 95; Journal Issue: 8; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Lee, Eunseok, Iddir, Hakim, and Benedek, Roy. Rapidly convergent cluster expansion and application to lithium ion battery materials.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.95.085134.

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                    Lee, Eunseok, Iddir, Hakim, & Benedek, Roy. Rapidly convergent cluster expansion and application to lithium ion battery materials.  United States.  https://doi.org/10.1103/PhysRevB.95.085134

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                    Lee, Eunseok, Iddir, Hakim, and Benedek, Roy. Wed .  
"Rapidly convergent cluster expansion and application to lithium ion battery materials".  United States.  https://doi.org/10.1103/PhysRevB.95.085134.  https://www.osti.gov/servlets/purl/1544402.

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@article{osti_1544402,

  title        = {Rapidly convergent cluster expansion and application to lithium ion battery materials},

  author       = {Lee, Eunseok and Iddir, Hakim and Benedek, Roy},

  abstractNote = {The convergence of a cluster expansion for lithium transition-metal (TM) oxides is improved by explicit treatment of TM magnetic moments. The approach is applied to layered LiCoyNi1-yO2 (NC). The ground state and low-lying excited state structures are identified, and the distribution of TM ions and magnetic moment in those structures is investigated to explain the origin of Ni-antisite ions and Jahn-Teller distortion. The developed model also reveals the mechanisms governing the atomic arrangement of NC, including in-plane Co-Co vs Co-Ni competition, magnetic frustration vs disproportionation competition, and cationic interactions spanning adjacent layers.},

  doi          = {10.1103/PhysRevB.95.085134},

  journal      = {Physical Review. B},

  number       = 8,

  volume       = 95,

  place        = {United States},

  year         = {Wed Feb 22 00:00:00 EST 2017},

  month        = {Wed Feb 22 00:00:00 EST 2017}

}

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https://doi.org/10.1103/PhysRevB.95.085134

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Works referencing / citing this record:

Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides
journal, January 2020

Houchins, Gregory; Viswanathan, Venkatasubramanian
Journal of The Electrochemical Society, Vol. 167, Issue 7
DOI: 10.1149/2.0062007jes

Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides
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Houchins, Gregory; Viswanathan, Venkatasubramanian
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First-principles theory of doping in layered oxide electrode materials
text, January 2017

Hoang, Khang
arXiv
DOI: 10.48550/arxiv.1710.09895

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Title: Rapidly convergent cluster expansion and application to lithium ion battery materials

Abstract

Citation Formats

Stabilization of the layered crystal structure of LiNiO2 by Co-substitution journal, October 1993

Vacancy mediated substitutional diffusion in binary crystalline solids journal, February 2010

Cluster expansions of alloy energetics in ternary intermetallics journal, April 1994

Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional journal, July 2004

Non-cooperative Jahn-Teller effect in LiNiO2: An EXAFS study journal, April 1995

Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Case of Li x FePO 4 journal, October 2006

Review—Manganese-Based P2-Type Transition Metal Oxides as Sodium-Ion Battery Cathode Materials journal, January 2015

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Dopant-induced stabilization of rhombohedral Li Mn O 2 against Jahn-Teller distortion journal, April 2005

Screened hybrid density functionals applied to solids journal, April 2006

First-principles prediction of redox potentials in transition-metal compounds with LDA + U journal, December 2004

Synthesis and properties of LiNiO2 as cathode material for secondary batteries journal, April 1995

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials journal, April 2013

Cobalt segregation in the LiNi1−yCoyO2 solid solution: A preliminary 7Li NMR study journal, May 1994

First principles computational materials design for energy storage materials in lithium ion batteries journal, January 2009

Defect Physics and Chemistry in Layered Mixed Transition Metal Oxide Cathode Materials: (Ni,Co,Mn) vs (Ni,Co,Al) journal, February 2016

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

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Computation of configurational entropy using Monte Carlo probabilities in cluster-variation method entropy expressions journal, November 1998

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First-Principles Analysis of Phase Stability in Layered–Layered Composite Cathodes for Lithium-Ion Batteries journal, March 2014

Point Defects in Layer-Structured Cathode Materials for Lithium-Ion Batteries journal, February 2016

A New High Power LiNi 0.81 Co 0.1 Al 0.09 O 2 Cathode Material for Lithium-Ion Batteries journal, April 2014

Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations journal, January 2014

Direct Observation of Lattice Aluminum Environments in Li Ion Cathodes LiNi 1– y – z Co y Al z O 2 and Al-Doped LiNi x Mn y Co z O 2 via 27 Al MAS NMR Spectroscopy journal, June 2016

Various aspects of LiNiO 2 chemistry: A review journal, January 2005

Charge disproportionation and Jahn-Teller distortion in LiNiO 2 and NaNiO 2 : A density functional theory study journal, August 2011

Synthesis, Electrochemical Properties, and Thermal Stability of Al-Doped LiNi[sub 1∕3]Mn[sub 1∕3]Co[sub (1∕3−z)]Al[sub z]O[sub 2] Positive Electrode Materials journal, January 2009

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction journal, June 2015

The fee Ising model in the cluster variation approximation journal, April 1978

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Cation order/disorder in lithium transition-metal oxides as insertion electrodes for lithium-ion batteries journal, January 2002

On the behavior of the LixNiO2 system: an electrochemical and structural overview journal, September 1997

Role of Electronic Structure in the Susceptibility of Metastable Transition-Metal Oxide Structures to Transformation journal, October 2004

First-principles calculations on LixNiO2: phase stability and monoclinic distortion journal, June 2003

Performance study of commercial LiCoO2 and spinel-based Li-ion cells journal, September 2002

Rationale for mixing exact exchange with density functional approximations journal, December 1996

Interaction between the d -Shells in the Transition Metals. II. Ferromagnetic Compounds of Manganese with Perovskite Structure journal, May 1951

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

Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides journal, January 2020

Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides text, January 2018

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Stabilization of the layered crystal structure of LiNiO2 by Co-substitution
journal, October 1993

Vacancy mediated substitutional diffusion in binary crystalline solids
journal, February 2010

Cluster expansions of alloy energetics in ternary intermetallics
journal, April 1994

Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
journal, July 2004

Non-cooperative Jahn-Teller effect in LiNiO2: An EXAFS study
journal, April 1995

Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Case of ${Li}_{x} {FePO}_{4}$
journal, October 2006

Review—Manganese-Based P2-Type Transition Metal Oxides as Sodium-Ion Battery Cathode Materials
journal, January 2015

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Dopant-induced stabilization of rhombohedral $Li Mn O_{2}$ against Jahn-Teller distortion
journal, April 2005

Screened hybrid density functionals applied to solids
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journal, December 2004

Synthesis and properties of LiNiO2 as cathode material for secondary batteries
journal, April 1995

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials
journal, April 2013

Cobalt segregation in the LiNi1−yCoyO2 solid solution: A preliminary 7Li NMR study
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journal, January 2009

Defect Physics and Chemistry in Layered Mixed Transition Metal Oxide Cathode Materials: (Ni,Co,Mn) vs (Ni,Co,Al)
journal, February 2016

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Structural and Chemical Evolution of the Layered Li-Excess Li _x MnO ₃ as a Function of Li Content from First-Principles Calculations
journal, June 2014

Study of the Jahn–Teller Distortion in LiNiO2, a Cathode Material in a Rechargeable Lithium Battery, byin SituX-Ray Absorption Fine Structure Analysis
journal, October 1998

Electrochemistry and Structural Chemistry of LiNiO[sub 2] (R3m) for 4 Volt Secondary Lithium Cells
journal, January 1993

Computation of configurational entropy using Monte Carlo probabilities in cluster-variation method entropy expressions
journal, November 1998

Effects of cationic substitution on structural defects in layered cathode materials LiNiO2
journal, January 2014

First-Principles Analysis of Phase Stability in Layered–Layered Composite Cathodes for Lithium-Ion Batteries
journal, March 2014

Point Defects in Layer-Structured Cathode Materials for Lithium-Ion Batteries
journal, February 2016

A New High Power LiNi _0.81 Co _0.1 Al _0.09 O ₂ Cathode Material for Lithium-Ion Batteries
journal, April 2014

Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations
journal, January 2014

Direct Observation of Lattice Aluminum Environments in Li Ion Cathodes LiNi _{1– y – z} Co _y Al _z O ₂ and Al-Doped LiNi _x Mn _y Co _z O ₂ via ²⁷ Al MAS NMR Spectroscopy
journal, June 2016

Various aspects of LiNiO ₂ chemistry: A review
journal, January 2005

Charge disproportionation and Jahn-Teller distortion in LiNiO $_{2}$ and NaNiO $_{2}$ : A density functional theory study
journal, August 2011

Synthesis, Electrochemical Properties, and Thermal Stability of Al-Doped LiNi[sub 1∕3]Mn[sub 1∕3]Co[sub (1∕3−z)]Al[sub z]O[sub 2] Positive Electrode Materials
journal, January 2009

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction
journal, June 2015

The fee Ising model in the cluster variation approximation
journal, April 1978

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Cation order/disorder in lithium transition-metal oxides as insertion electrodes for lithium-ion batteries
journal, January 2002

On the behavior of the LixNiO2 system: an electrochemical and structural overview
journal, September 1997

Role of Electronic Structure in the Susceptibility of Metastable Transition-Metal Oxide Structures to Transformation
journal, October 2004

First-principles calculations on LixNiO2: phase stability and monoclinic distortion
journal, June 2003

Performance study of commercial LiCoO2 and spinel-based Li-ion cells
journal, September 2002

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

Interaction between the $d$ -Shells in the Transition Metals. II. Ferromagnetic Compounds of Manganese with Perovskite Structure
journal, May 1951

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

Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides
journal, January 2020

Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides
text, January 2018

First-principles theory of doping in layered oxide electrode materials
text, January 2017