What question did this study set out to answer?

The main aim is to understand how structural disorder, off-stoichiometry, and strain affect lithium-ion transport in lithium fluoride (LiF).

May 25, 2026ACS Materials LettersOpen Access

Elucidating Lithium Transport Mechanisms in Disordered LiF from Machine-Learning Molecular Dynamics Simulations

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Randomized trial quantifies lithium-ion transport mechanisms in lithium fluoride, indicating structural factors influence mobility.

The main aim is to understand how structural disorder, off-stoichiometry, and strain affect lithium-ion transport in lithium fluoride (LiF).
Utilized machine-learning potentials for extensive molecular-dynamics sampling of LiF structures.
Compared crystalline and amorphous forms of LiF (Li0.95F, LiF0.95) under thermal conditions.
Evaluated the impact of homogeneous deformations on lithium-ion mobility.
Crystalline LiF is ion-blocking at 300−500 K, while amorphous structures facilitate Li-ion diffusion via percolation pathways.
Thermodynamically driven crystallization at elevated temperatures disrupts diffusion pathways, resulting in non-Arrhenius behavior.
Vacancy-mediated diffusion dominates in crystalline phases, whereas transport in amorphous LiF relies on network connectivity.

袁苏跃 et al. (2026) studied this question.

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