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Materials Databases Infrastructure Constructed by First Principles Calculations [electronic resource] : A Review

Published:
Washington, D.C. : United States. Dept. of Energy, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description:
Article numbers MPC20,150,014 : digital, PDF file
Additional Creators:
Oak Ridge National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary:
The First Principles calculations, especially the calculation based on High-Throughput Density Functional Theory, have been widely accepted as the major tools in atom scale materials design. The emerging super computers, along with the powerful First Principles calculations, have accumulated hundreds of thousands of crystal and compound records. The exponential growing of computational materials information urges the development of the materials databases, which not only provide unlimited storage for the daily increasing data, but still keep the efficiency in data storage, management, query, presentation and manipulation. This review covers the most cutting edge materials databases in materials design, and their hot applications such as in fuel cells. By comparing the advantages and drawbacks of these high-throughput First Principles materials databases, the optimized computational framework can be identified to fit the needs of fuel cell applications. The further development of high-throughput DFT materials database, which in essence accelerates the materials innovation, is discussed in the summary as well.
Report Numbers:
E 1.99:1223664
Subject(s):
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Note:
Published through SciTech Connect.
10/13/2015.
Materials Performance and Characterization 4 1 ISSN 2165-3992; MPCACD AM
Lin, Lianshan.
Funding Information:
AC05-00OR22725
View MARC record | catkey: 24088988