Continuum and atomistic models of strongly coupled diffusion, stress, and solute concentration

Hamed Haftbaradaran;Jun Song;W. A. Curtin;华健 高

Brown University;China Association for Science and Technology

发表时间:2011-1-1

期 刊:Journal of Power Sources

语 言:English

U R L: http://www.scopus.com/inward/record.url?scp=77956690054&partnerID=8YFLogxK

摘要

Poor cyclic performance of electrodes in lithium-ion rechargeable cell batteries is calling for efforts to develop continuum models of diffusion under very large stresses and high solute concentrations. The present work is aimed to develop such a model based on input from atomistic simulations. We consider four fundamental features of highly nonlinear behavior associated with diffusion at high solute concentrations. First, the effect of solute-induced stresses on the activation energy of solute diffusion could be important. Second, the solute concentration may be subject to an upper limit if there exists a stoichiometric maximum concentration. Third, the strong influence of the change in local chemical environment on the interaction energy between solute and host atoms could play a significant role. Fourth, we include the effect of the solute concentration on the Young's modulus of the host material. A continuum model is developed and validated based on atomistic simulations of hydrogen diffusion in nickel. The influences of each feature above are clearly discussed through parametric studies.

关键词

Activation energy
Atomistic simulations
Binding energy
Diffusion-induced stress
Stoichiometric limit

相关科学

化学
物理和理论化学
能源学
能源工程和技术
可再生能源、可持续性和环境
工程
电子电气工程

文献指纹

物理与天文学

stress concentration

solutes

continuums

electric batteries

lithium

modulus of elasticity

nickel

simulation

activation energy

electrodes

hydrogen

cells

atoms

ions

performance

interactions

energy

化合物

Stress concentration

Nickel

Hydrogen

Lithium

Activation energy

Atoms

Elastic moduli

Ions

Electrodes

工程与材料科学

Stress concentration

Lithium

Activation energy

Atoms

Nickel

Ions

Elastic moduli

Hydrogen

Electrodes

被引量

期刊度量

Scopus度量

年份 CiteScore SJR SNIP
1996
1997
1998
1999 0.814 0.991
2000 1.091 0.946
2001 1.146 1.486
2002 1.939 1.377
2003 1.66 1.593
2004 1.85 1.769
2005 1.656 1.903
2006 1.802 2.275
2007 1.587 1.512
2008 1.96 1.715
2009 2.105 1.778
2010 2.294 1.968
2011 7.5 2.227 2.167
2012 8.3 2.282 2.007
2013 9.1 1.975 2.112
2014 9.3 1.964 2.082
2015 9.9 1.9 1.729
2016 11.6 1.944 1.544
2017 13.6 2.202 1.562
2018 13.8 1.947 1.489
2019 14.4 2.111 1.632
2020 14.4 2.139 1.607
2021 13.1

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