Advanced characterization and calculation methods for rechargeable battery materials in multiple scales

doi:10.1088/1674-1056/ab65ba

摘要/Abstract

摘要： The structure-activity relationship of functional materials is an everlasting and desirable research question for material science researchers, where characterization and calculation tools are the keys to deciphering this intricate relationship. Here, we choose rechargeable battery materials as an example and introduce the most representative advanced characterization and calculation methods in four different scales: real space, energy, momentum space, and time. Current research methods to study battery material structure, energy level transition, dispersion relations of phonons and electrons, and time-resolved evolution are reviewed. From different views, various expression forms of structure and electronic structure are presented to understand the reaction processes and electrochemical mechanisms comprehensively in battery systems. According to the summary of the present battery research, the challenges and perspectives of advanced characterization and calculation techniques for the field of rechargeable batteries are further discussed.

关键词: rechargeable batteries, advanced characterization and calculation, multiple scales

Abstract: The structure-activity relationship of functional materials is an everlasting and desirable research question for material science researchers, where characterization and calculation tools are the keys to deciphering this intricate relationship. Here, we choose rechargeable battery materials as an example and introduce the most representative advanced characterization and calculation methods in four different scales: real space, energy, momentum space, and time. Current research methods to study battery material structure, energy level transition, dispersion relations of phonons and electrons, and time-resolved evolution are reviewed. From different views, various expression forms of structure and electronic structure are presented to understand the reaction processes and electrochemical mechanisms comprehensively in battery systems. According to the summary of the present battery research, the challenges and perspectives of advanced characterization and calculation techniques for the field of rechargeable batteries are further discussed.

Key words: rechargeable batteries, advanced characterization and calculation, multiple scales

中图分类号: (Batteries)

88.80.ff

82.45.Fk (Electrodes) 68.37.Ma (Scanning transmission electron microscopy (STEM)) 61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)

李欣岩, 翁素婷, 谷林. Advanced characterization and calculation methods for rechargeable battery materials in multiple scales[J]. 中国物理B, 2020, 29(2): 28801-028801.

Xin-Yan Li(李欣岩), Su-Ting Weng(翁素婷), Lin Gu(谷林). Advanced characterization and calculation methods for rechargeable battery materials in multiple scales[J]. Chin. Phys. B, 2020, 29(2): 28801-028801.

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