A fully coupled diffusional-mechanical finite element modeling for tin oxide-coated copper anode system in lithium-ion batteries

Kyeongjae Jeong, Hoon Hwe Cho, Heung Nam Han*, David C. Dunand

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

Finite element (FE) modeling is a powerful method to investigate the volume change induced by lithium diffusion and the corresponding mechanical degradation for a deeper understanding of (dis)charging process in lithium-ion batteries. However, FE studies on the diffusion-stress interaction taking into consideration the effect of hydrostatic stress gradient in three-dimensional complex structures of electrodes are insufficient and limited. Higher charging rate can cause the high gradient of hydrostatic pressure which affects the diffusion flux in the electrode. Here, we present a fully coupled diffusional-mechanical FE model, which simultaneously solves the equations relevant to the diffusion and the mechanical behavior, by considering the mechanical contact between a tin oxide active layer and the hollow struts of a copper scaffold, as well as the pressure gradient. The numerically computed strains in the copper struts are in good agreement with the experimental strain data, previously measured in operando using X-ray diffraction. Calculations also show that large stresses are induced in the active layer during lithiation, causing elastic tensile strains in the scaffold which displays some residual strains after full discharging. The active layer is predicted to undergo plastic deformation during cyclic (dis)charging, and the amount of which grows significantly with increasing charging rate.

Original languageEnglish (US)
Article number109343
JournalComputational Materials Science
Volume172
DOIs
StatePublished - Feb 1 2020

Fingerprint

Lithium-ion Battery
Finite Element Modeling
Tin oxides
Copper
tin oxides
charging
Oxides
electric batteries
Anodes
anodes
lithium
struts
copper
Scaffold
Struts
Scaffolds
Electrode
ions
Gradient
gradients

Keywords

  • Anode
  • Finite element modeling
  • Fully coupled diffusional-mechanical model
  • Hydrostatic stress gradient
  • Lithium-ion batteries

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

@article{b503ea39b618432e98b8380ec1d79b95,
title = "A fully coupled diffusional-mechanical finite element modeling for tin oxide-coated copper anode system in lithium-ion batteries",
abstract = "Finite element (FE) modeling is a powerful method to investigate the volume change induced by lithium diffusion and the corresponding mechanical degradation for a deeper understanding of (dis)charging process in lithium-ion batteries. However, FE studies on the diffusion-stress interaction taking into consideration the effect of hydrostatic stress gradient in three-dimensional complex structures of electrodes are insufficient and limited. Higher charging rate can cause the high gradient of hydrostatic pressure which affects the diffusion flux in the electrode. Here, we present a fully coupled diffusional-mechanical FE model, which simultaneously solves the equations relevant to the diffusion and the mechanical behavior, by considering the mechanical contact between a tin oxide active layer and the hollow struts of a copper scaffold, as well as the pressure gradient. The numerically computed strains in the copper struts are in good agreement with the experimental strain data, previously measured in operando using X-ray diffraction. Calculations also show that large stresses are induced in the active layer during lithiation, causing elastic tensile strains in the scaffold which displays some residual strains after full discharging. The active layer is predicted to undergo plastic deformation during cyclic (dis)charging, and the amount of which grows significantly with increasing charging rate.",
keywords = "Anode, Finite element modeling, Fully coupled diffusional-mechanical model, Hydrostatic stress gradient, Lithium-ion batteries",
author = "Kyeongjae Jeong and Cho, {Hoon Hwe} and Han, {Heung Nam} and Dunand, {David C.}",
year = "2020",
month = "2",
day = "1",
doi = "10.1016/j.commatsci.2019.109343",
language = "English (US)",
volume = "172",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

A fully coupled diffusional-mechanical finite element modeling for tin oxide-coated copper anode system in lithium-ion batteries. / Jeong, Kyeongjae; Cho, Hoon Hwe; Han, Heung Nam; Dunand, David C.

In: Computational Materials Science, Vol. 172, 109343, 01.02.2020.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A fully coupled diffusional-mechanical finite element modeling for tin oxide-coated copper anode system in lithium-ion batteries

AU - Jeong, Kyeongjae

AU - Cho, Hoon Hwe

AU - Han, Heung Nam

AU - Dunand, David C.

PY - 2020/2/1

Y1 - 2020/2/1

N2 - Finite element (FE) modeling is a powerful method to investigate the volume change induced by lithium diffusion and the corresponding mechanical degradation for a deeper understanding of (dis)charging process in lithium-ion batteries. However, FE studies on the diffusion-stress interaction taking into consideration the effect of hydrostatic stress gradient in three-dimensional complex structures of electrodes are insufficient and limited. Higher charging rate can cause the high gradient of hydrostatic pressure which affects the diffusion flux in the electrode. Here, we present a fully coupled diffusional-mechanical FE model, which simultaneously solves the equations relevant to the diffusion and the mechanical behavior, by considering the mechanical contact between a tin oxide active layer and the hollow struts of a copper scaffold, as well as the pressure gradient. The numerically computed strains in the copper struts are in good agreement with the experimental strain data, previously measured in operando using X-ray diffraction. Calculations also show that large stresses are induced in the active layer during lithiation, causing elastic tensile strains in the scaffold which displays some residual strains after full discharging. The active layer is predicted to undergo plastic deformation during cyclic (dis)charging, and the amount of which grows significantly with increasing charging rate.

AB - Finite element (FE) modeling is a powerful method to investigate the volume change induced by lithium diffusion and the corresponding mechanical degradation for a deeper understanding of (dis)charging process in lithium-ion batteries. However, FE studies on the diffusion-stress interaction taking into consideration the effect of hydrostatic stress gradient in three-dimensional complex structures of electrodes are insufficient and limited. Higher charging rate can cause the high gradient of hydrostatic pressure which affects the diffusion flux in the electrode. Here, we present a fully coupled diffusional-mechanical FE model, which simultaneously solves the equations relevant to the diffusion and the mechanical behavior, by considering the mechanical contact between a tin oxide active layer and the hollow struts of a copper scaffold, as well as the pressure gradient. The numerically computed strains in the copper struts are in good agreement with the experimental strain data, previously measured in operando using X-ray diffraction. Calculations also show that large stresses are induced in the active layer during lithiation, causing elastic tensile strains in the scaffold which displays some residual strains after full discharging. The active layer is predicted to undergo plastic deformation during cyclic (dis)charging, and the amount of which grows significantly with increasing charging rate.

KW - Anode

KW - Finite element modeling

KW - Fully coupled diffusional-mechanical model

KW - Hydrostatic stress gradient

KW - Lithium-ion batteries

UR - http://www.scopus.com/inward/record.url?scp=85073196794&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85073196794&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2019.109343

DO - 10.1016/j.commatsci.2019.109343

M3 - Article

AN - SCOPUS:85073196794

VL - 172

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

M1 - 109343

ER -