Fast ionic conductivity by thermal treatment with ultralow electronic transport in solid-state electrolyte Na3YCl6

IF 3.6 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2025-10-06 DOI:10.1063/5.0293754

Tae-Il Ri, Suk-Gyong Hwang, Jin-Song Kim, Kum-Chol Ri, Chol-Jun Yu

引用次数: 0

Abstract

Improving the ionic and electronic conductivities of solid-state electrolytes (SSEs) is urgently needed to develop commercially viable all-solid-state batteries. Here, we provide atomistic insights into the electronic transport properties and Na ionic conductivity of the halide-based SSE Na3YCl6 (NYC) with a trigonal structure and propose a way for improving ionic conductivity by amorphization. Our ab initio calculations, employing a highly accurate hybrid functional and many-body method, reveal high electric and thermal insulating behavior of crystalline NYC. Using machine learning interatomic potential-based molecular dynamics simulations, we demonstrate low ionic conductivity at room temperature in the crystalline phase, but a significantly higher value of 0.29 mS/cm in amorphous NYC simulated by thermal treatment, highlighting that amorphization is an effective way for improving ionic conductivity.

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固态电解质Na3YCl6超低电子输运热处理快速离子电导率研究

提高固态电解质的离子电导率和电子电导率是开发具有商业可行性的全固态电池的迫切需要。本文从原子的角度研究了三角形结构卤化物基SSE Na3YCl6 （NYC）的电子输运性质和Na离子电导率，并提出了一种通过非晶化提高离子电导率的方法。我们的从头计算，采用高精度的混合功能和多体方法，揭示了晶体NYC的高电和热绝缘行为。利用基于机器学习原子间电位的分子动力学模拟，我们证明了室温下晶体相的离子电导率较低，但在热处理模拟的无定形NYC中，离子电导率显著提高，达到0.29 mS/cm，突出表明非晶化是提高离子电导率的有效途径。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Applied Physics Letters 物理-物理：应用

CiteScore

6.40

自引率

10.00%

发文量

1821

审稿时长

1.6 months

期刊介绍： Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.