The Atomic and Electronic Structures of Glass and High throughput Screening of Structures with Strong Glass Forming Ability

Neng Li1*

1State Key Laboratory of Silicate Materials for Architectures& School of Materials and Engineering, Wuhan University of Technology, Wuhan, 430070, China 

EXTENDED ABSTRACT: The nature of glass and the relationship between glassy matter and the internal structure of glass are 125 unsolved scientifc problems in the 21st century, Taking the traditional silicate oxide glass (silica glass) and the new organic metal skeleton glass (MOF glass) as examples [1-4], this report introduces how to accurately characterize the atomic and electronic structures of glass materials through the first-principles and molecular dynamics theory, and through further in-depth analysis, obtain the structure activity mapping relationship of "composition structure performance" of glass, So as to provide a theoretical basis for the regulation and design of new multifunctional glass materials. In addition, this report willalso introduce that our research group is using machine learning and big data to study the relationship between glass forming ability and structure. By establishing the relationship between three order parameters and the structural evolution in the glass forming process, MOFs with high glass forming ability were screened. 

Keywords: Oxide glass; MOF-glass; Atomic/electronic structure; Amorphous forming ability; High throughput screening; machine learning;


[1] Shi Z, Li N, et al., iScience, 25(6), (2022), 104351
[2] Xiong M, Li N, et al., Comput. Phys. Commun. 247, (2020) 106940
[3] Li W, Li, N, et al., J Am. Ceram. Soc., 102(9), (2019) 5375-5385

[4] Wang H, Li N, et al., J Am. Ceram. Soc., 102(8), (2019) 4602-4611. 

Brief Introduction of Speaker
Li Neng

Professor Li Neng, graduated from Huazhong University of Science and Technology. He has been engaged in the research of amorphous physics and chemistry, theoretical characterization of solid electronic structure and other fields for a long time. He is Editorial board member of Materials Horizons. He Published more than 200 SCI papers, which have been cited more than 11000 times, with H-index 60; In 2021, he will be selected as one of "China's highly cited scholars", "the world's top 100000 scientists" and "the world's top 2% scientists".