{"title":"Estimation of magnesium diffusion pathways and diffusion barriers within the cathode of tin-magnesium oxide system","authors":"Shuhei Inoue , Ko Suzuki , Hideaki Kambara , Yukihiko Matsumura","doi":"10.1016/j.commatsci.2024.113437","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113437"},"PeriodicalIF":3.1000,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S092702562400658X","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
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Abstract
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.
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.
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