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

    Massimiliano Lupo Pasini | Oak Ridge National Laboratory
    Sam Reeve | Oak Ridge National Laboratory
    German Samolyuk | Oak Ridge National Laboratory
    Dean Ellis | Oak Ridge National Laboratory
    Markus Eisenbach | Oak Ridge National Laboratory

Description

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

Funding Information

DOE Contract Number

DE-AC05-00OR22725

Originating Research Organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Other Contributing Organizations

Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization

Office of Science (SC)

Project Identifier

MAT020

Details

DOI

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

Release Date

February 15, 2021

Subject

MATERIALS SCIENCE, CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS, CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Keywords

machine learning, alloy, first principles

Dataset

Dataset Type

ND Numeric Data

Cite This Dataset:

Lupo Pasini, M., Reeve, S., Samolyuk, G., Ellis, D., Eisenbach, M. (2021). FeSi binary alloy electronic structure low-Si dataset (1024 atoms). Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/1765080.

Acknowledgements

This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.