Anisotropic Li intercalation in a LixFePO4 nano-particle: A spectral smoothed boundary phase-field model

L. Hong, L. Liang, S. Bhattacharyya, W. Xing, L. Q. Chen

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A spectral smoothed boundary phase-field model is implemented to study lithium (Li) intercalation in a LixFePO4 nano-particle immersed in a Li+ rich electrolyte. It takes into account different physical processes on the particle surface, such as heterogeneous nucleation, Li flux and stress-free boundary conditions. We show the nucleation and growth of plate-like Li-rich crystallites along the (010) plane due to the high Li mobility along [001]. Since such plate-like crystallites, which are nucleated from (001) surfaces, align their phase boundaries along the (101) habit planes, a LixFePO4 nano-particle with prominent (010) and (001) surface facets and the longest axis length along [100] is proposed to exhibit great mechanical stability.

Original languageEnglish (US)
Pages (from-to)9537-9543
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number14
DOIs
StatePublished - Apr 14 2016

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Phase boundaries
Intercalation
Lithium
intercalation
lithium
Crystallites
crystallites
Nucleation
nucleation
Mechanical stability
free boundaries
habits
Electrolytes
flat surfaces
Boundary conditions
electrolytes
boundary conditions
Fluxes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "A spectral smoothed boundary phase-field model is implemented to study lithium (Li) intercalation in a LixFePO4 nano-particle immersed in a Li+ rich electrolyte. It takes into account different physical processes on the particle surface, such as heterogeneous nucleation, Li flux and stress-free boundary conditions. We show the nucleation and growth of plate-like Li-rich crystallites along the (010) plane due to the high Li mobility along [001]. Since such plate-like crystallites, which are nucleated from (001) surfaces, align their phase boundaries along the (101) habit planes, a LixFePO4 nano-particle with prominent (010) and (001) surface facets and the longest axis length along [100] is proposed to exhibit great mechanical stability.",
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Anisotropic Li intercalation in a LixFePO4 nano-particle : A spectral smoothed boundary phase-field model. / Hong, L.; Liang, L.; Bhattacharyya, S.; Xing, W.; Chen, L. Q.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 14, 14.04.2016, p. 9537-9543.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Anisotropic Li intercalation in a LixFePO4 nano-particle

T2 - A spectral smoothed boundary phase-field model

AU - Hong, L.

AU - Liang, L.

AU - Bhattacharyya, S.

AU - Xing, W.

AU - Chen, L. Q.

PY - 2016/4/14

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AB - A spectral smoothed boundary phase-field model is implemented to study lithium (Li) intercalation in a LixFePO4 nano-particle immersed in a Li+ rich electrolyte. It takes into account different physical processes on the particle surface, such as heterogeneous nucleation, Li flux and stress-free boundary conditions. We show the nucleation and growth of plate-like Li-rich crystallites along the (010) plane due to the high Li mobility along [001]. Since such plate-like crystallites, which are nucleated from (001) surfaces, align their phase boundaries along the (101) habit planes, a LixFePO4 nano-particle with prominent (010) and (001) surface facets and the longest axis length along [100] is proposed to exhibit great mechanical stability.

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