Lithium Superionic Behavior and Defect Robustness in LiNbOCl₄: A First-Principles Molecular Dynamics Study

Halimah Harfah; Yoshitaka Tateyama; Kazunori Takada; Randy Jalem

doi:10.1039/d5ta05478h

January 1, 2026Journal of Materials Chemistry AOpen Access

Lithium Superionic Behavior and Defect Robustness in LiNbOCl₄: A First-Principles Molecular Dynamics Study

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Key Points

This research focuses on understanding Li-ion transport dynamics in lithium conductors.
First-principles molecular dynamics simulations were conducted.
Both pristine and defective lithium conductors were analyzed for ionic conductivity.
Thermal robustness and mechanical compliance were evaluated.
High ionic conductivity was observed in pristine LiNbOCl₄.
Defect robustness contributed positively to overall ionic transport.
The findings support advancements in all-solid-state battery technologies.

Implication

First-principles study reveals enhanced ionic conductivity in lithium conductors, suggesting improved battery technologies.

Abstract

Lithium-ion conductors that exhibit high ionic conductivity, thermal robustness, and mechanical compliance are essential for advancing all-solid-state battery technologies. In this study, we systematically investigate Li-ion transport in pristine and...

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Cite This Study

Harfah et al. (2026) studied this question.

synapsesocial.com/papers/69acc5b032b0ef16a4050476 https://doi.org/10.1039/d5ta05478h

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Lithium Superionic Behavior and Defect Robustness in LiNbOCl₄: A First-Principles Molecular Dynamics Study

Key Points

Implication

Abstract

Discussion

Cite This Study

Lithium Superionic Behavior and Defect Robustness in LiNbOCl₄: A First-Principles Molecular Dynamics Study

Key Points

Implication

Abstract

Discussion

Cite This Study

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