Materials Science Database in Material Research and Development: Recent Applications and Prospects

doi:10.11871/jfdc.issn.2096-742X.2020.02.006

Abstract

Abstract:

[Objective] With the advent of the "Big Data" era, big data technology has become one of the hottest technologies attracting material science researchers because it can significantly accelerate the development of materials. The material big data technology based on the material database platform is one of the three core technologies of "Materials Genome Engineering". Therefore, the construction of a material database is very important to acceleration of the development of new materials. [Methods] This article summarizes the constructions and applications of material science databases at home and abroad, and puts forward future research directions based on the development trend of material science databases. [Results] The advancement of the material genome (engineering) concept and the rapid development of big data technologies have promoted the establishment of a large number of material science databases at home and abroad. Compared with developed countries, the material science database construction in China is relatively late. However, with the support of the ‘Thirteenth Five-Year Plan’ national key research and development program of China, the construction of China's material science database platform is expected to achieve initial results in the next few years. [Conclusions] The construction of material science database has become an indispensable element in the development process of material genome engineering technology. But there are still many difficulties to be resolved in the process of database construction and application. The development of a material science database remains a challenging task.

Key words: database, big data technology, material informatics, material genome engineering, machine learning

Li Zixin,Zhang Neng,Xiong Bin,Hu Yunfeng,Zhao Xinpeng,Huang Haiyou. Materials Science Database in Material Research and Development: Recent Applications and Prospects[J]. Frontiers of Data and Computing, 2020, 2(2): 78-90.

Figures/Tables 4

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Table 1

Comparison of major material science databases"

数据库	材料类型	特点	网址链接
Materials Project	包括锂电池、沸石、金属有机框架等材料	数据具有较高的准确性	https://www.materialsproject.org/
AFLOW	主要为金属材料	最大的数据库	http://www.aflowlib.org/
OQMD	主要为钙钛矿材料	用户可以下载完整的数据库	http://oqmd.org/
ICSD	自1913年以来出版的已知的无机晶体结构	世界最大的无机晶体结构数据库	http://icsd.fiz-karlsruhe.de/
NIST	几乎涵盖所有材料体系	由百余个子库构成,具有严格评估标准	https://www.nist.gov/srd/
MatNavi	包括聚合物、陶瓷、合金、超导材料等材料	综合性数据库	https://mits.nims.go.jp/
PAULING FILE	主要为非有机固态材料	包括相图、晶体学数据、衍射模式和物理特性	http://www.paulingfile.com/
NOMAD	几乎涵盖所有材料体系	可暂存研究人员的代码和数据,用户可以对比世界各地研究人员的计算结果,从而可以更好地研究材料的结构性能	https://www.nomad-coe.eu/
Material Connexion	包含了碳基材料、水泥基材料、陶瓷材料、玻璃材料、金属材料、天然材料、高分子材料、材料工艺等	将材料学家与设计师直接联系起来的创新材料咨询服务机构	https://www.materialconne-xion.com/
Materials Web	包括二维材料和层状体材料	在线存储二维材料电子结构为主的数据库	https://www.materialsweb.org/
Matdat	包括铝合金、钛合金等600多种材料	独特的综合在线平台,提供材料数据库和材料相关服务	https://www.matdat.com/
材料学科领域基础科学数据库	主要包括金属材料、无机非金属材料、闪烁材料、碳化硅材料、纳米材料和有机高分子材料	国内最全面的材料科学数据库之一	http://www.matsci.csdb.cn/
国家材料科学数据共享网	以钢铁材料、先进合金材料为主,也包含无机非金属材料和高分子材料	国内30余家科研单位参与建设,以整合、重构现有的、较为成熟的材料科学数据资源为基础。	http://www.materdata.cn/
MGED	以核材料、特种合金、生物医用材料、催化材料和能源材料为主,涉及几乎所有材料体系	我国最大的材料基因工程数据库平台,除数据库外,平台还拥有第一原理在线计算引擎、原子势函数库、在线数据挖掘系统等众多功能	http://www.mgedata.cn/

Table 1

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