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Abstract

High-throughput methods based on automation technology and computer technology can quickly provide tens of thousands of scientific research data, which poses a new challenge to the scientific and efficient management of scientific data. Rechargeable secondary batteries are the keys to the development of electric vehicles and the first choice of wind/photoelectric energy storage. The discovery of new battery materials plays an important role in improving the performance of the secondary batteries. New methods based on big date can be introduced into the screening and design of battery materials to accelerate the development of secondary batteries. This work introduces the development and application of battery material database from the aspects of data acquisition, construction of general and specific battery material database, and the challenges faced by the battery material database.

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Authors and contacts

Corresponding author:Xiao Rui-Juan,rjxiao@iphy.ac.cn

Funds:Project supported by the National Key R&D Program of China (Grant No. 2017YFB0701600) and the National Natural Science Foundation of China (Grant No. 51772321)

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Cited By

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计算数据	物化性质	材料种类
总能量	相图、反应路径、形成能	热力学稳定材料
电子结构	带隙、电子传输、电荷分布	特定电学性质材料
原子磁矩	磁构型、磁矩、磁阻等	磁性材料
声子谱	晶格振动、红外吸收谱	动力学稳定材料
力学模量	弹性模量、泊松比等	力学材料
复数介电常数	介电性质	介电材料
反射系数	反射/吸收率	光学材料
吸附能/位置	表面吸附过程	材料表面设计
晶格匹配	界面力学/界面化学稳定性	材料界面设计
离子扩散	离子迁移路径、势垒等	离子导体

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数据库名称	高通量计算软件
Materials Project	Pymatgen
AFLOWLIB	AFLOW
OQMD	OQMD
Atomly	—

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关心的问题	输入量(描述符)	输出量 (目标性质)
固态电解质	原子结构以及它们的XRD 图像信息、化学键数目、子晶格化学键的离子性、原子配位数、键长、位能、熔点、沸点…	离子电导率或离子迁移能
聚合物电解质	化学结构、组成比率、处理温度、Mordred描述因子…	离子电导率
锂电极	化学键、原子半径、单位原子体积、质量密度、子晶格电负性、Li原子周围原子数变化…	热力学相稳定性
界面	热力学稳定性、结构和动力学参数…	界面态
电池制造	活性材料质量比率、粘性、固液比率…	孔隙率和电极的质量负载

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层级	数据库类型	用途	使用方法
原子尺度	基于理想材料模型获得的材料在原子尺度的本征性质数据	了解所选用材料本身所具备的性质特征	查询及挖掘原子结构及对应的电子结构、离子输运势垒等数据, 帮助寻找到具有目标物性的材料
微观尺度	引入实际材料中的缺陷和微观构型后获得的实际材料性质数据	了解微观结构对材料性质的调制	查询及挖掘缺陷、粒径大小、颗粒形状、比表面积等一系列变量描述下的材料性质数据, 帮助实现对所选材料的性质改善
外场效应	随电场、温度等外场条件改变时获得的材料性质数据	了解材料性质对外界环境的响应	查询及挖掘材料性质数据随外场条件的变化函数, 帮助设计电化学稳定的电池材料
多相作用	将单一材料性质数据扩展到多种材料之间相互作用的性质数据	了解界面等由多相作用所决定的性质数据	查询及挖掘电池中界面的组分、性质数据, 帮助选取相匹配的组成电池的各种材料
宏观尺度	电池器件的性能数据及充放电过程中电池材料的性质数据	实现材料性质数据与电池器件性能的关联	查询及挖掘上述四层性质数据与电池器件性能之间的联系, 帮助实现从材料到电池的整体设计

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Vol. 69, Issue 22 - 2020-11-20

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