TY - JOUR
T1 - Materials databases infrastructure constructed by first principles calculations
T2 - A review
AU - Lin, Lianshan
N1 - Publisher Copyright:
©2015 by ASTM International.
PY - 2015/10/13
Y1 - 2015/10/13
N2 - First principles calculations, especially calculations based on the highthroughput 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 highthroughput DFT materials databases, which in essence accelerates materials innovation, was also discussed.
AB - First principles calculations, especially calculations based on the highthroughput 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 highthroughput DFT materials databases, which in essence accelerates materials innovation, was also discussed.
KW - First principles
KW - Fuel cells
KW - Materials database
UR - http://www.scopus.com/inward/record.url?scp=84949644378&partnerID=8YFLogxK
U2 - 10.1520/MPC20150014
DO - 10.1520/MPC20150014
M3 - Article
AN - SCOPUS:84949644378
SN - 2165-3992
VL - 4
SP - 148
EP - 169
JO - Materials Performance and Characterization
JF - Materials Performance and Characterization
IS - 1
ER -