Progress | New progress in the construction and application of materials science databases

my country has long dependent on the materials database of Europe and the United States for a long time, and cannot obtain key materials data in time. Therefore, the development of the subject is restricted, and the slow person is one step. The development of the material library with independent intellectual property rights in my country can make up for my country's material R & D chain, improve the complete ecosystem of material research and development, and in -depth improvement of my country's material research and development productivity.

Recent The scale and quality of data have been among the world's top level. The database is jointly developed by the Institute of Physics and Songshan Lake Materials Laboratory and has independent intellectual property rights. Its emergence completely changed the follow -up situation of long -term dependence on Western databases in physics, chemistry, and material science in my country, providing high -quality basic data and platforms for my country's material science development, and improving the productivity, efficiency and competitiveness of the entire industry.

Picture 1. Atomly.net Material database access interface

The database strongly supports scientific research in the field of material science in my country.

For example, Yu Haifeng/Jin Yirong team of the Beijing Institute of Quantum Information Sciences determined the thermodynamic stability of the quantum bit material app through the Atomly database appl. Phys. Lett. 119, 184003 (2021); the Zhong Jianxin team of Xiangtan University carried out two -dimensional two -dimensional database through Atomly database. Search for carbon material structure j. Phys. Chem. Lett. 12, 11511 (2021); Wang Xiaotian team of Southwest University found a new type of self -spinning band gap semiconductor j. Mater. C, 10, 6530 (2022 (20222 ); The Shiyou Guo team of the Institute of Physics of the Chinese Academy of Sciences uses the Atomly database to compare and finds the quantum spin liquid material chinese phys. B 30 107504 (2021). At present, the database has 10,000 visits per month. Users are all over all provinces in China. They are also introduced by colleges and universities such as Tsinghua University, Wuhan University of Science and Technology, and other majors in materials science and physics.

In addition, with the ATOMLY database, multiple teams in the physics institute have also launched a number of effective scientific research cooperation.

1. With the help of massive data and high -throughput calculation methods, Liu Miao, Meng Sheng and Jiang Kun led the team to achieve rapid search and prediction of the new material system, screening 25 thermodynamic stable "CSV3SB5" cage materials, and Provide direction for new materials. Results Published in the form of Express Letter Quick News in Chin. Phys. Lett. 39 (4): 047402 (2022). The first author was Dr. Jiang Yutao.

Figure 2, "CSV₅SB₅" cage material high -throughput search

2. Relying on high -quality and massive databases, Liu Miao, Meng Sheng and Li Shiliang team and the summer dragon team of Renmin University of China searched from 180,000 inorganic materials to obtain several "MGB₂" superconducting materials. Theoretical prediction pointed out that CAB2 has a high superconducting temperature (TC = 9.4-28.6 K). The superconductivity in BAGA2 was confirmed through experiments, and the "end -to -end" mode of material search was realized. Results Published on PHYS. Rev. B 105, 214517 (2022), the first author was Dr. Yu Ze and Bo Tao.

Figure 3, "MGB导" superconducting material high -throughput search

Building the big data science platform of the material, the development of new materials, and the development of new methods and new tools, it will improve the original innovation capabilities of my country's material research and development from deep levels.

The above work has received the Ministry of Science and Technology (2021YFA1400200, 2017YFA0302903), the Chinese Academy of Sciences (XDB33010100, ZDBS-LY-SLH007, XDB33020000, CAS-WX2021py-0102, GJTD-2020-01), Natural Science Foundation (12025407, 11934003), 11934003), 11934003) The support of the material laboratory and other institutions.

Article link:

Physrevb.105.214517-2.pdf

Screening Promiseing CSV3SB5-Like Kagome Materials from Systematic FIRST-PRINCIPLES Evaluation.pdf

Edit: Lezi Superman

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