Frontiers of Data and Computing ›› 2020, Vol. 2 ›› Issue (1): 128-141.

doi: 10.11871/jfdc.issn.2096-742X.2020.01.011

Special Issue: “高性能与高通量计算及应用”专刊

Previous Articles    

The Application of Materials Genome Approach in Materials Design

Qian Xu,Tian Ziqi()   

  1. Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang 315201, China
  • Received:2019-11-29 Online:2020-02-20 Published:2020-03-28
  • Contact: Tian Ziqi


[Objective] In this paper, we introduce the application of materials genome approach on materials design, including explorations of catalytic materials, thermoelectric materials, metal organic framework (MOF) materials, lithium battery materials and perovskite photovoltaic materials. [Methods] High-throughput computing is combined with data mining techniques, machine learning for instance. Database is generated from the high-throughput computing, and then data mining and deep analysis are performed. [Results] Potential novel materials are screened and discovered based on the data analysis. [Limitations] Currently, some hypothetical materials are hardly realized in experiments. Thus, the theoretical predictions and experiments need to be integrated more deeply. [Conclusion] With the further development of computational and experimental technology, materials genetic approach will perform a more significant role in materials development.

Key words: high-throughput calculations, materials genome approach, catalysis, thermoelectric materials, metal-organic frameworks, lithium battery, perovskites, machine learning