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This dataset provides segregation energy spectra information for cobalt solute in 7272 aluminum grain boundaries that span the 5D space of crystallographic character. The dataset and some of its characteristics are described in detail in https://doi.org/10.1016/j.actamat.2024.120448. The information about the segregation energy spectra are included in a CSV file. Each GB is identified by a computeID that is listed in the CSV file. The crystallographic character and selected properties for each GB, as well as its structure, are available in another dataset at https://doi.org/10.17632/4ykjz4ngwt, and which is described in an article at https://doi.org/10.1016/j.actamat.2022.118006. Note that the A README file provides a description of the columns of the CSV file.
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Computed Aluminum Grain Boundary Structures and Energies Covering the 5D Space of Crystallographic Character
This dataset of 7304 aluminum grain boundaries provides comprehensive coverage of the 5D space of crystallographic character. The dataset and some of its characteristics are described in detail in https://doi.org/10.1016/j.actamat.2022.118006. The dataset here includes a zip file with all 7304 minimum energy grain boundary structure files, which are minimized dump files from LAMMPS. The dump files only include atoms +/- 15 angstroms from the grain boundary plane. The CSV file contains information about all 7304 grain boundaries, including information about the crystallographic character and a few computed properties. A README file provides a description of the columns of the CSV file.
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- Award ID(s):
- 1817321
- PAR ID:
- 10334955
- Publisher / Repository:
- Mendeley
- Date Published:
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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