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A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds

机译：超过29000种无机化合物的离子传输特性数据库

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摘要

Transport characteristics of ionic conductors play a key role in the performance of electrochemical devices such as solid-state batteries, solid-oxide fuel cells, and sensors. Despite the significance of the transport characteristics, they have been experimentally measured only for a very small fraction of all inorganic compounds, which limits the technological progress. To address this deficiency, a database containing crystal structure information, ion migration channel connectivity information, and 3D channel maps for over 29 000 inorganic compounds is presented. The database currently contains ionic transport characteristics for all potential cation and anion conductors, including Li+, Na+, K+, Ag+, Cu(2)+, Mg2+, Zn2+, Ca2+, Al3+, F-, and O2-, and this number is growing steadily. The methods used to characterize materials in the database are a combination of structure geometric analysis based on Voronoi decomposition and bond valence site energy (BVSE) calculations, which yield interstitial sites, transport channels, and BVSE activation energy. The computational details are illustrated on several typical compounds. This database is created to accelerate the screening of fast ionic conductors and to accumulate descriptors for machine learning, providing a foundation for large-scale research on ion migration in inorganic materials.
机译：离子导体的传输特性在电化学装置的性能下起作用的关键作用，例如固态电池，固态电池，固体氧化物燃料电池和传感器。尽管运输特性具有重要意义，但它们仅针对所有无机化合物的非常小的部分进行了实验测量，这限制了技术进步。为了解决这一缺陷，提出了一个包含用于超过29000种无机化合物的晶体结构信息，离子迁移通道连接信息和3D频道图的数据库。该数据库目前含有所有阳离子和阴离子导体的离子传输特性，包括Li +，Na +，K +，Ag +，Cu（2）+，Mg2 +，Zn2 +，Ca2 +，Al3 +，F-和O2-，并且该数量正在增长稳步。用于表征数据库中材料的方法是基于Voronoi分解和债券价现场能量（BVSE）计算的结构几何分析的组合，其产生空间位点，运输通道和BVSE激活能量。计算细节在几种典型的化合物上示出。创建该数据库以加速快速离子导体的筛选并累积机器学习的描述符，为无机材料中的离子迁移进行大规模研究。

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  • 来源
    《Advanced Functional Materials》 |2020年第35期|2003087.1-2003087.11|共11页
  • 作者

    Zhang Liwen; He Bing; Zhao Qian; Zou Zheyi; Chi Shuting; Mi Penghui; Ye Anjiang; Li Yajie; Wang Da; Avdeev Maxim; Adams Stefan; Shi Siqi;

  • 作者单位

    Shanghai Univ State Key Lab Adv Special Steel Sch Mat Sci & Engn Shanghai 200444 Peoples R China;

    Shanghai Univ Sch Comp Engn & Sci Shanghai 200444 Peoples R China;

    Shanghai Univ State Key Lab Adv Special Steel Sch Mat Sci & Engn Shanghai 200444 Peoples R China;

    Shanghai Univ State Key Lab Adv Special Steel Sch Mat Sci & Engn Shanghai 200444 Peoples R China;

    Shanghai Univ Sch Comp Engn & Sci Shanghai 200444 Peoples R China;

    Shanghai Univ Sch Comp Engn & Sci Shanghai 200444 Peoples R China;

    Shanghai Univ Sch Comp Engn & Sci Shanghai 200444 Peoples R China;

    Shanghai Univ State Key Lab Adv Special Steel Sch Mat Sci & Engn Shanghai 200444 Peoples R China;

    Shanghai Univ State Key Lab Adv Special Steel Sch Mat Sci & Engn Shanghai 200444 Peoples R China;

    Australian Nucl Sci & Technol Org Locked Bag 2001 Kirrawee Dc NSW 2232 Australia|Univ Sydney Sch Chem Sydney NSW 2006 Australia;

    Natl Univ Singapore Dept Mat Sci & Engn Singapore 117579 Singapore;

    Shanghai Univ State Key Lab Adv Special Steel Sch Mat Sci & Engn Shanghai 200444 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    bond valence site energy; cation and anion conductors; databases; geometric analysis; transport characteristics;

    机译：债券价遗址能量;阳离子和阴离子导体;数据库;几何分析;运输特性;

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