Li-ion conductivity in LiCl: A computational study on the role of defects

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters Pub Date : 2025-03-03 DOI:10.1016/j.matlet.2025.138336

Yongseon Kim

引用次数: 0

Abstract

As chloride-based electrolytes gain attention as key materials for next-generation all-solid-state secondary batteries, understanding the Li-ion conductivity of LiCl, a primary component of the solid-electrolyte interphase layer formed by these electrolytes, is essential. This study investigates the Li-ion transport properties in LiCl crystals through computational simulations, benchmarked against experimentally reported values. The effects of vacancies and grain boundaries on Li-ion conductivity are systematically analyzed across various temperatures. Grain boundaries are identified as dominant pathways for Li-ion migration below 500 K. Above 600 K, however, grain merging eliminates grain boundaries, and Li-ion transport transitions to mechanisms driven by intrinsic properties and vacancy-assisted migration.

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来源期刊

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive