Materials Databases Infrastructure Constructed by First Principles Calculations: A Review

Abstract

Abstract First principles calculations, especially calculations based on the high-throughput density functional theory (DFT), have been widely accepted as the major approach in atom scale materials design. First principles calculations performed in a high-performance computing environment have been used to generate hundreds of thousands of crystal and compound records. The exponential growth of computational materials is one of the main drivers to develop an advanced materials database systems to ensure efficient data storage, management, query, presentation, and manipulation. This review covered the most cutting edge materials database systems in materials design and in important applications, such as fuel cells. By comparing the advantages and drawbacks of these high-throughput first principles materials database systems, an optimized computational framework was suggested to meet the specific needs of fuel cell applications. Further development of high-throughput DFT materials databases, which in essence accelerates materials innovation, was also discussed.