[100] disorientation axis grain boundary energies and structures

(2020) doi:10.1016/j.scriptamat.2020.03.062), [100] disorientation axis grain boundaries are examined to provide insight into grain boundary energy structure-property relationships over 6 coincidence site lattice misorientations at regularly spaced disorientation angles, and over the full range of boundary plane orientations. The data is used to analyze and compare energies with a dataset of Nickel grain boundaries created by D.L. Olmsted, S.M. Foiles, E.A. Holm (Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy, Acta Materialia. 57 (2009) 3694–3703. doi:10.1016/j.actamat.2009.04.007) and a face-centered cubic grain boundary energy function developed by V.V. Bulatov, B.W. Reed, M. Kumar (Grain boundary energy function for fcc metals, Acta Materialia. 65 (2014) 161–175. doi:10.1016/j.actamat.2013.10.057).

This online dataset contains a CSV file with information about the crystallographic character of these grain boundaries, as well as their energy; the Bulatov predicted energy and Olmsted energies are reported in the supplemental material where relevant. A ZIP file contains the atomistic structures for most of these grain boundaries. V2 of this dataset corrects a minor error in column header names in the "Dataset- Erickson-Homer - v2.csv" file.