FeSi binary alloy electronic structure low-Si dataset (1024 atoms)

Pasini, Massimiliano Lupo; Reeve, Sam; Samolyuk, German; Ellis, Dean; Eisenbach, Markus

doi:10.13139/ORNLNCCS/1765080

Title: FeSi binary alloy electronic structure low-Si dataset (1024 atoms)

Dataset
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Abstract

This dataset contaims the calculated atomic charge density, atomic magnetic moment, and total energy for 1600 configurations of iron-silicon (Fe-Si) binary alloys body-centered cubic (BCC) structures at 3, 6, and 9% Si. These large scale (1024 atom) ab initio calculations were produced with the LSMS code on the OLCF Summit supercomputer. LSMS GitHub repository: https://github.com/mstsuite/lsms

Authors:

Pasini, Massimiliano Lupo; Reeve, Sam; Samolyuk, German; Ellis, Dean; Eisenbach, Markus

ORNL-OLCF

Publication Date:: Sun Feb 14 23:00:00 EST 2021

DOE Contract Number:: AC05-00OR22725

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: Office of Science (SC)

Collaborations:: Oak Ridge Leadership Computing Facility (OLCF)

Subject:: 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; machine learning, alloy, first principles

OSTI Identifier:: 1765080

DOI:: https://doi.org/10.13139/ORNLNCCS/1765080

Citation Formats


                    Pasini, Massimiliano Lupo, Reeve, Sam, Samolyuk, German, Ellis, Dean, and Eisenbach, Markus. FeSi binary alloy electronic structure low-Si dataset (1024 atoms).  United States: N. p., 2021. 
        Web.  doi:10.13139/ORNLNCCS/1765080.

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                    Pasini, Massimiliano Lupo, Reeve, Sam, Samolyuk, German, Ellis, Dean, & Eisenbach, Markus. FeSi binary alloy electronic structure low-Si dataset (1024 atoms).  United States.  doi:https://doi.org/10.13139/ORNLNCCS/1765080

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                    Pasini, Massimiliano Lupo, Reeve, Sam, Samolyuk, German, Ellis, Dean, and Eisenbach, Markus. 2021.  
"FeSi binary alloy electronic structure low-Si dataset (1024 atoms)".  United States.  doi:https://doi.org/10.13139/ORNLNCCS/1765080.  https://www.osti.gov/servlets/purl/1765080. Pub date:Sun Feb 14 23:00:00 EST 2021

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@article{osti_1765080,

  title        = {FeSi binary alloy electronic structure low-Si dataset (1024 atoms)},

  author       = {Pasini, Massimiliano Lupo and Reeve, Sam and Samolyuk, German and Ellis, Dean and Eisenbach, Markus},

  abstractNote = {This dataset contaims the calculated atomic charge density, atomic magnetic moment, and total energy for 1600 configurations of iron-silicon (Fe-Si) binary alloys body-centered cubic (BCC) structures at 3, 6, and 9% Si. These large scale (1024 atom) ab initio calculations were produced with the LSMS code on the OLCF Summit supercomputer. LSMS GitHub repository: https://github.com/mstsuite/lsms},

  doi          = {10.13139/ORNLNCCS/1765080},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Feb 14 23:00:00 EST 2021},

  month        = {Sun Feb 14 23:00:00 EST 2021}

}

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DOI: https://doi.org/10.13139/ORNLNCCS/1765080

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