Materials Databases Infrastructure Constructed by First Principles Calculations: A Review

Lin, Lianshan

doi:10.1520/MPC20150014

Title: Materials Databases Infrastructure Constructed by First Principles Calculations: A Review

Abstract

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.

Authors:

Lin, Lianshan ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue Oct 13 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1223664

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Materials Performance and Characterization (Online)

Additional Journal Information:: Journal Name: Materials Performance and Characterization (Online); Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2165-3992

Publisher:: ASTM International

Country of Publication:: United States

Language:: English

Subject:: 97 MATHEMATICS AND COMPUTING; 36 MATERIALS SCIENCE; materials database; first principles calculation; review

Citation Formats


                    Lin, Lianshan. Materials Databases Infrastructure Constructed by First Principles Calculations: A Review.  United States: N. p., 2015. 
Web.  doi:10.1520/MPC20150014.

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                    Lin, Lianshan. Materials Databases Infrastructure Constructed by First Principles Calculations: A Review.  United States.  https://doi.org/10.1520/MPC20150014

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                    Lin, Lianshan. Tue .  
"Materials Databases Infrastructure Constructed by First Principles Calculations: A Review".  United States.  https://doi.org/10.1520/MPC20150014.  https://www.osti.gov/servlets/purl/1223664.

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@article{osti_1223664,

  title        = {Materials Databases Infrastructure Constructed by First Principles Calculations: A Review},

  author       = {Lin, Lianshan},

  abstractNote = {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.},

  doi          = {10.1520/MPC20150014},

  journal      = {Materials Performance and Characterization (Online)},

  number       = 1,

  volume       = 4,

  place        = {United States},

  year         = {Tue Oct 13 00:00:00 EDT 2015},

  month        = {Tue Oct 13 00:00:00 EDT 2015}

}

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Title: Materials Databases Infrastructure Constructed by First Principles Calculations: A Review

Abstract

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