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Theoretical and Computational Chemistry

Working Paper

Exploring Defects and Dopability Limits of Solid Electrolytes: a Computational Study

Yasmine Benabed, Diana Dahliah, Mickaël Dollé, Geoffroy Hautier

Version 1 posted 10 December 2024

92

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Energy

Working Paper

Controlling Defects to Achieve Reproducibly High Ionic Conductivity in Na3SbS4 Solid Electrolyte

Masaki Shimoda, Mayu Maegawa, Suguru Yoshida, Hirofumi Akamatsu, Katsuro Hayashi, Prashun Gorai, Saneyuki Ohno

Version 1 posted 21 March 2022

524

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Theoretical and Computational Chemistry

Working Paper

Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl

Alex Squires, Jacob M. Dean, Benjamin J. Morgan

Version 1 posted 13 August 2021

1,654

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3

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Materials Chemistry

Review

Computational screening and descriptors for the ion mobility in energy storage materials

Mohsen Sotoudeh, Axel Gross

Version 1 posted 06 February 2024

198

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Energy

Working Paper

Clarifying the local structure of dopants in garnet solid-state electrolytes for lithium-ion batteries

Sundeep Vema, Astrid Berge, Supreeth Nagendran, Clare Grey

Version 1 posted 25 July 2023

394

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1

Citations

Materials Chemistry

Working Paper

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan, Aron Walsh

Version 1 posted 14 June 2023

469

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Inorganic Chemistry

Working Paper

Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4

Briséïs Mercadier, Samuel Coles, Mathieu Duttine, Christophe Legein, Monique Body, Olaf Borkiewicz, Oleg Lebedev, Benjamin Morgan, Christian Masquelier, Damien Dambournet

Version 2 posted 06 September 2023

388

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Materials Chemistry

Working Paper

Compositional flexibility in irreducible antifluorite electrolytes for next-generation battery anodes

Victor Landgraf, Mengfu Tu, Zhu Cheng, Alexandros Vasileiadis, Marnix Wagemaker, Theodosios Famprikis

Version 2 posted 16 December 2024

223

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Materials Chemistry

Working Paper

Assessing Correlations Between Phonon Features and Cation Migration Barriers in Multivalent Solid Electrolytes

Samuel Greene, Donald Siegel

Version 2 posted 08 July 2024

582

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Inorganic Chemistry

Working Paper

Towards Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes

James Dawson, Pieremanuele Canepa, Matthew Clarke, Theodosios Famprikis, Dibyajyoti Ghosh, Saiful Islam

Version 1 posted 03 May 2019

974

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34 results in Solid Electrolytes in Keywords: Solid Electrolytes

Exploring Defects and Dopability Limits of Solid Electrolytes: a Computational Study

Controlling Defects to Achieve Reproducibly High Ionic Conductivity in Na3SbS4 Solid Electrolyte

Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl

Computational screening and descriptors for the ion mobility in energy storage materials

Clarifying the local structure of dopants in garnet solid-state electrolytes for lithium-ion batteries

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4

Compositional flexibility in irreducible antifluorite electrolytes for next-generation battery anodes

Assessing Correlations Between Phonon Features and Cation Migration Barriers in Multivalent Solid Electrolytes

Towards Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes

34 results in Keywords: Solid Electrolytes