锡镁氧化物体系阴极内镁扩散途径和扩散障碍的估算

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-10-08 DOI:10.1016/j.commatsci.2024.113437

Shuhei Inoue , Ko Suzuki , Hideaki Kambara , Yukihiko Matsumura

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引用次数: 0

摘要

我们研究了使用不含稀土元素的镁锡合金氧化物作为阴极材料时的扩散障碍、扩散途径和电动势。我们采用分子动力学方法对晶体结构进行了非晶化，然后采用点弹带法确定了扩散途径和扩散障碍。结果表明，非晶化导致镁占据了四面体位点，并在锡和氧形成的八面体位点之间扩散。据推测，镁在阴极中的有效扩散阻力低于锂。根据内能的差异，估计电动势约为 3 V。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Estimation of magnesium diffusion pathways and diffusion barriers within the cathode of tin-magnesium oxide system

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Estimation of magnesium diffusion pathways and diffusion barriers within the cathode of tin-magnesium oxide system

We investigated the diffusion barrier, diffusion pathways, and electromotive force when using a magnesium-tin alloy oxide, which does not include rare earth elements, as the cathode material. We employed molecular dynamics to amorphize the crystalline structure, followed by the nudged elastic band method to determine diffusion pathways and diffusion barriers. It became evident that amorphization led magnesium to occupy tetrahedral sites, diffusing between octahedral sites formed by tin and oxygen. The effective diffusion barrier is suggested to be lower than that of lithium in cathodes. Based on the difference in internal energy, electromotive force of around 3 V was estimated.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.