Flexible doorway controlled Na + ion diffusion in NaPSO glassy electrolytes from machine-learning force field simulations

Luo, Kun [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000258261612); Zhou, Rui [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000257894629); Martin, Steve W. [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:000000026472509X); An, Qi [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000348386232)

doi:10.1039/d4ta05071a

DOE OSTI · 2475853

Flexible doorway controlled Na + ion diffusion in NaPSO glassy electrolytes from machine-learning force field simulations

Luo, Kun [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000258261612)·Zhou, Rui [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000257894629)·Martin, Steve W. [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:000000026472509X)·An, Qi [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000348386232)

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Abstract

Oxygen doping reduces free volume yet paradoxically enhances amorphous framework flexibility, facilitating Na + ion diffusion. This balance leads to an initial increase, then a decline, observed in conductivity of NaPSO electrolytes.

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Luo, Kun [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000258261612), Zhou, Rui [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000257894629), Martin, Steve W. [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:000000026472509X), An, Qi [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA] (ORCID:0000000348386232). 2024-12-10. Flexible doorway controlled Na + ion diffusion in NaPSO glassy electrolytes from machine-learning force field simulations. https://doi.org/10.1039/d4ta05071a

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