Molecular dynamics simulations of SiS<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si68.svg" display="inline" id="d1e1068"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>-Li<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si68.svg" display="inline" id="d1e1076"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>S-LiI fast ion glasses: Increase of conductivity is driven by network atoms

Micoulaut, M.

doi:10.1016/j.jnoncrysol.2024.123017

Journal of Non-Crystalline Solids

2024

DOI: 10.1016/j.jnoncrysol.2024.123017

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Molecular dynamics simulations of SiS2-Li2S-LiI fast ion glasses: Increase of conductivity is driven by network atoms

M. Micoulaut

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Compressibility, diffusivity, and elasticity in relationship with ionic conduction: An atomic scale description of densified Li2S${\rm Li}_2{\rm S}$–SiS2${\rm SiS}_2$ glasses

Micoulaut,

Poitras,

Sørensen

et al. 2024

J Am Ceram Soc.

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We examine the dynamic and ionic properties of a typical sulfide glass electrolyte 50–50 using molecular dynamics simulations and a previously parameterized force‐field able to describe both the crystalline phase and the corresponding glass. We especially focus on the effect of moderate pressures on the glassy and supercooled state since the design of all‐solid state batteries use molding conditions at moderate pressures in order to achieve contact between the electrolyte and the electrodes. The behavior of the conductivity with pressure permits to define an activation volume and to infer the role of compressibility and diffusivity, the latter contributing dominantly to ionic conduction, whereas temperature does not seem to impact the structural properties. These features are linked with the underlying dynamics of the Li ions as studied here by computing the longitudinal and transversal atomic species current correlations. The resulting elasticity is found to be close to experimental values.

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Compressibility, diffusivity, and elasticity in relationship with ionic conduction: An atomic scale description of densified Li2S${\rm Li}_2{\rm S}$–SiS2${\rm SiS}_2$ glasses

Micoulaut,

Poitras,

Sørensen

et al. 2024

J Am Ceram Soc.

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show abstract

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Molecular dynamics simulations of SiS2-Li2S-LiI fast ion glasses: Increase of conductivity is driven by network atoms

Cited by 1 publication

References 59 publications

Compressibility, diffusivity, and elasticity in relationship with ionic conduction: An atomic scale description of densified Li2S${\rm Li}_2{\rm S}$–SiS2${\rm SiS}_2$ glasses

Compressibility, diffusivity, and elasticity in relationship with ionic conduction: An atomic scale description of densified Li2S${\rm Li}_2{\rm S}$–SiS2${\rm SiS}_2$ glasses

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