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Title: Phase-field model for diffusion-induced grain boundary migration: An application to battery electrodes

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1546421
Grant/Contract Number:  
SC0002633
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 3 Journal Issue: 6; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Renuka Balakrishna, Ananya, Chiang, Yet-Ming, and Carter, W. Craig. Phase-field model for diffusion-induced grain boundary migration: An application to battery electrodes. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.065404.
Renuka Balakrishna, Ananya, Chiang, Yet-Ming, & Carter, W. Craig. Phase-field model for diffusion-induced grain boundary migration: An application to battery electrodes. United States. doi:10.1103/PhysRevMaterials.3.065404.
Renuka Balakrishna, Ananya, Chiang, Yet-Ming, and Carter, W. Craig. Tue . "Phase-field model for diffusion-induced grain boundary migration: An application to battery electrodes". United States. doi:10.1103/PhysRevMaterials.3.065404.
@article{osti_1546421,
title = {Phase-field model for diffusion-induced grain boundary migration: An application to battery electrodes},
author = {Renuka Balakrishna, Ananya and Chiang, Yet-Ming and Carter, W. Craig},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.3.065404},
journal = {Physical Review Materials},
number = 6,
volume = 3,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevMaterials.3.065404

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Cited by: 1 work
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Works referenced in this record:

Critical point wetting
journal, April 1977

  • Cahn, John W.
  • The Journal of Chemical Physics, Vol. 66, Issue 8
  • DOI: 10.1063/1.434402

Phase Boundary Structure of Li x FePO 4 Cathode Material Revealed by Atomic-Resolution Scanning Transmission Electron Microscopy
journal, October 2014

  • Nakamura, Akiho; Furutsuki, Sho; Nishimura, Shin-ichi
  • Chemistry of Materials, Vol. 26, Issue 21
  • DOI: 10.1021/cm5024986

An anisotropic phase-field crystal model for heterogeneous nucleation of ellipsoidal colloids
journal, October 2009


Extending phase field models of solidification to polycrystalline materials
journal, December 2003


Li Ion Diffusion Mechanisms in LiFePO 4 : An ab Initio Molecular Dynamics Study
journal, November 2011

  • Yang, Jianjun; Tse, John S.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 45
  • DOI: 10.1021/jp205057d

Modeling the competing phase transition pathways in nanoscale olivine electrodes
journal, December 2010


Topological defect dynamics in operando battery nanoparticles
journal, June 2015


First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO 2
journal, November 2012

  • Moriwake, Hiroki; Kuwabara, Akihide; Fisher, Craig A. J.
  • Advanced Materials, Vol. 25, Issue 4
  • DOI: 10.1002/adma.201202805

Phase-field modeling of stress generation in electrode particles of lithium ion batteries
journal, September 2012

  • Huttin, Magalie; Kamlah, Marc
  • Applied Physics Letters, Vol. 101, Issue 13
  • DOI: 10.1063/1.4754705

Diffuse interface model for structural transitions of grain boundaries
journal, January 2006


Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys
journal, April 2018


Grain boundary design and control for high temperature materials
journal, July 1993


Applying Accelerated Molecular Dynamics to Crystal Growth
journal, July 2001


Coherency Strain and the Kinetics of Phase Separation in LiFePO 4 Nanoparticles
journal, February 2012

  • Cogswell, Daniel A.; Bazant, Martin Z.
  • ACS Nano, Vol. 6, Issue 3
  • DOI: 10.1021/nn204177u

Dependence of Mechanical Strength of Brittle Polycrystalline Specimens on Porosity and Grain Size
journal, August 1959


Suppression of Phase Separation in LiFePO 4 Nanoparticles During Battery Discharge
journal, November 2011

  • Bai, Peng; Cogswell, Daniel A.; Bazant, Martin Z.
  • Nano Letters, Vol. 11, Issue 11
  • DOI: 10.1021/nl202764f

Microstructural Control through Diffusion-Induced Grain Boundary Migration
journal, January 1987


POLYCRYSTALLINE MATERIALS: Grain Boundaries and Dislocations
journal, April 2002


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

  • Mo, Yifei; Ong, Shyue Ping; Ceder, Gerbrand
  • Chemistry of Materials, Vol. 24, Issue 1, p. 15-17
  • DOI: 10.1021/cm203303y

Grain boundary segregation, two dimensional compound formation, and precipitation
journal, September 1977


Chemically induced grain boundary migration
journal, February 1978


Extending the Time Scale in Atomistic Simulation of Materials
journal, August 2002


Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations
journal, May 2017

  • Kundin, Julia; Choudhary, Muhammad Ajmal
  • Modelling and Simulation in Materials Science and Engineering, Vol. 25, Issue 5
  • DOI: 10.1088/1361-651X/aa6e48

Mechanical instability of electrode-electrolyte interfaces in solid-state batteries
journal, October 2018


Nanoscale periodic domain patterns in tetragonal ferroelectrics: A phase-field study
journal, May 2016


Modeling elastic and plastic deformations in nonequilibrium processing using phase field crystals
journal, November 2004


Design criteria for electrochemical shock resistant battery electrodes
journal, January 2012

  • Woodford, William H.; Carter, W. Craig; Chiang, Yet-Ming
  • Energy & Environmental Science, Vol. 5, Issue 7, p. 8014-8024
  • DOI: 10.1039/c2ee21874g

Molecular Dynamics Study on Ion Diffusion in LiFePO 4 Olivine Materials
journal, June 2008

  • Zhang, Peixin; Wu, Yanpeng; Zhang, Dongyun
  • The Journal of Physical Chemistry A, Vol. 112, Issue 24
  • DOI: 10.1021/jp710204z

Using the phase-field crystal method in the multi-scale modeling of microstructure evolution
journal, July 2007


Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries
journal, April 1997

  • Padhi, A. K.
  • Journal of The Electrochemical Society, Vol. 144, Issue 4, p. 1188-1194
  • DOI: 10.1149/1.1837571

A phase-field model for diffusion-induced grain-boundary motion
journal, October 1997


Size-Dependent Lithium Miscibility Gap in Nanoscale Li[sub 1−x]FePO[sub 4]
journal, January 2007

  • Meethong, Nonglak; Huang, Hsiao-Ying Shadow; Carter, W. Craig
  • Electrochemical and Solid-State Letters, Vol. 10, Issue 5
  • DOI: 10.1149/1.2710960

On the mechanisms of grain boundary migration
journal, January 2002


Nanoscale mapping of ion diffusion in a lithium-ion battery cathode
journal, August 2010


Morphology of grain growth in response to diffusion induced elastic stresses: cubic systems
journal, May 1993


Effect of Electrochemical Charging on Elastoplastic Properties and Fracture Toughness of Li X CoO 2
journal, January 2014

  • Swallow, Jessica G.; Woodford, William H.; McGrogan, Frank P.
  • Journal of The Electrochemical Society, Vol. 161, Issue 11
  • DOI: 10.1149/2.0141411jes

Surface structures and crystal morphologies of LiFePO4: relevance to electrochemical behaviour
journal, January 2008

  • Fisher, Craig A. J.; Islam, M. Saiful
  • Journal of Materials Chemistry, Vol. 18, Issue 11
  • DOI: 10.1039/b715935h

Overview No. 98 I—Geometric models of crystal growth
journal, July 1992


First-Principles Study of Li-Intercalated Carbon Nanotube Ropes
journal, August 2000


Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview
journal, December 2012


The effect of triple-junction drag on grain growth
journal, January 2000


Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials
journal, January 2004

  • Morgan, D.; Van der Ven, A.; Ceder, G.
  • Electrochemical and Solid-State Letters, Vol. 7, Issue 2
  • DOI: 10.1149/1.1633511

Controlling and correlating the effect of grain size with the mechanical and electrochemical properties of Li 7 La 3 Zr 2 O 12 solid-state electrolyte
journal, January 2017

  • Sharafi, Asma; Haslam, Catherine G.; Kerns, Robert D.
  • J. Mater. Chem. A, Vol. 5, Issue 40
  • DOI: 10.1039/C7TA06790A

Averting cracks caused by insertion reaction in lithium–ion batteries
journal, June 2010

  • Hu, Yuhang; Zhao, Xuanhe; Suo, Zhigang
  • Journal of Materials Research, Vol. 25, Issue 6
  • DOI: 10.1557/JMR.2010.0142

Electrical and hydrogen reduction enhances kinetics in doped zirconia and ceria: I. grain growth study
journal, November 2016

  • Dong, Yanhao; Wang, Haoren; Chen, I-Wei
  • Journal of the American Ceramic Society, Vol. 100, Issue 3
  • DOI: 10.1111/jace.14615

Order–disorder transition in nano-rutile TiO 2 anodes: a high capacity low-volume change Li-ion battery material
journal, January 2019

  • Christensen, Christian Kolle; Mamakhel, Mohammad Aref Hasen; Balakrishna, Ananya Renuka
  • Nanoscale, Vol. 11, Issue 25
  • DOI: 10.1039/C9NR01228A

Numerical diffusion-induced grain boundary motion
journal, January 2001

  • Deckelnick, Klaus; Elliott, Charles; Styles, Vanessa
  • Interfaces and Free Boundaries
  • DOI: 10.4171/IFB/46

Periodic boundary conditions for the simulation of 3D domain patterns in tetragonal ferroelectric material
journal, June 2018

  • Muench, I.; Renuka Balakrishna, A.; Huber, J. E.
  • Archive of Applied Mechanics, Vol. 89, Issue 6
  • DOI: 10.1007/s00419-018-1411-9

A free-boundary model for diffusion-induced grain boundary motion
journal, January 2001

  • Fife, Paul; Cahn, John; Elliott, Charles
  • Interfaces and Free Boundaries
  • DOI: 10.4171/IFB/42

The Regular Solution Model for Stoichiometric Phases and Ionic Melts.
journal, January 1970


Direct visualization of hydrogen absorption dynamics in individual palladium nanoparticles
journal, January 2017

  • Narayan, Tarun C.; Hayee, Fariah; Baldi, Andrea
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms14020

Size-dependent phase morphologies in LiFePO4 battery particles
journal, October 2018


Multicomponent phase-field crystal model for structural transformations in metal alloys
journal, April 2013


Phenomenology of Abnormal Grain Growth in Systems with Nonuniform Grain Boundary Mobility
journal, July 2016

  • DeCost, Brian L.; Holm, Elizabeth A.
  • Metallurgical and Materials Transactions A, Vol. 48, Issue 6
  • DOI: 10.1007/s11661-016-3673-6

Size-Dependent Staging and Phase Transition in LiFePO 4 /FePO 4
journal, September 2013

  • Zhu, Changbao; Gu, Lin; Suo, Liumin
  • Advanced Functional Materials, Vol. 24, Issue 3
  • DOI: 10.1002/adfm.201301792

Enhanced Grain Boundary Mobility in Yttria-Stabilized Cubic Zirconia under an Electric Current
journal, August 2011


Thin-film lithium and lithium-ion batteries
journal, November 2000