Characterization of the structural response of a lithiated SiO2 / Si interface: A reactive molecular dynamics study

O. Verners; A. Simone

doi:10.1016/j.mechmat.2019.04.001

Characterization of the structural response of a lithiated SiO₂ / Si interface: A reactive molecular dynamics study

O. Verners^*, A. Simone

^*Corresponding author for this work

Applied Mechanics

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Abstract

We report the results of a computational study regarding the mechanical properties of a lithiated Si/SiO2 interface using reactive molecular dynamics. The study is motivated by an intended application of SiO2-coated Si
nanotubes as fibers in structural batteries with a fiber-reinforced composite architecture while serving as anodes. According to the results, main failure properties due to partly irreversible bond breakage during mechanical deformation are identified, indicating agreement with bond energy/bond order based estimates. Microscopic failure properties are also identified and interpreted in view of the observed processes of bonding degradation. In particular, the effect of Li distribution on the shear deformation response is evaluated as significant.

Original language	English
Article number	103030
Number of pages	9
Journal	Mechanics of Materials
Volume	136
DOIs	https://doi.org/10.1016/j.mechmat.2019.04.001
Publication status	Published - 2019

Keywords

Composite cathode
Molecular dynamics
Silicon
Silicon oxide
Structural battery

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10.1016/j.mechmat.2019.04.001

1-s2.0-S0167663619300559-mainFinal published version, 1.09 MBLicence: CC BY-NC-ND

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title = "Characterization of the structural response of a lithiated SiO2 / Si interface: A reactive molecular dynamics study",

abstract = "We report the results of a computational study regarding the mechanical properties of a lithiated Si/SiO2 interface using reactive molecular dynamics. The study is motivated by an intended application of SiO2-coated Sinanotubes as fibers in structural batteries with a fiber-reinforced composite architecture while serving as anodes. According to the results, main failure properties due to partly irreversible bond breakage during mechanical deformation are identified, indicating agreement with bond energy/bond order based estimates. Microscopic failure properties are also identified and interpreted in view of the observed processes of bonding degradation. In particular, the effect of Li distribution on the shear deformation response is evaluated as significant.",

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author = "O. Verners and A. Simone",

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language = "English",

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T1 - Characterization of the structural response of a lithiated SiO2 / Si interface

T2 - A reactive molecular dynamics study

AU - Verners, O.

AU - Simone, A.

PY - 2019

Y1 - 2019

N2 - We report the results of a computational study regarding the mechanical properties of a lithiated Si/SiO2 interface using reactive molecular dynamics. The study is motivated by an intended application of SiO2-coated Sinanotubes as fibers in structural batteries with a fiber-reinforced composite architecture while serving as anodes. According to the results, main failure properties due to partly irreversible bond breakage during mechanical deformation are identified, indicating agreement with bond energy/bond order based estimates. Microscopic failure properties are also identified and interpreted in view of the observed processes of bonding degradation. In particular, the effect of Li distribution on the shear deformation response is evaluated as significant.

AB - We report the results of a computational study regarding the mechanical properties of a lithiated Si/SiO2 interface using reactive molecular dynamics. The study is motivated by an intended application of SiO2-coated Sinanotubes as fibers in structural batteries with a fiber-reinforced composite architecture while serving as anodes. According to the results, main failure properties due to partly irreversible bond breakage during mechanical deformation are identified, indicating agreement with bond energy/bond order based estimates. Microscopic failure properties are also identified and interpreted in view of the observed processes of bonding degradation. In particular, the effect of Li distribution on the shear deformation response is evaluated as significant.

KW - Composite cathode

KW - Molecular dynamics

KW - Silicon

KW - Silicon oxide

KW - Structural battery

UR - http://www.scopus.com/inward/record.url?scp=85066410868&partnerID=8YFLogxK

U2 - 10.1016/j.mechmat.2019.04.001

DO - 10.1016/j.mechmat.2019.04.001

M3 - Article

AN - SCOPUS:85066410868

SN - 0167-6636

VL - 136

JO - Mechanics of Materials

JF - Mechanics of Materials

M1 - 103030

ER -

Characterization of the structural response of a lithiated SiO₂ / Si interface: A reactive molecular dynamics study

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Keywords

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