[100] disorientation axis grain boundary energies and structures

Published: 19-01-2021| Version 2 | DOI: 10.17632/bz46sgxm8g.2
Contributors:
Hunter C Erickson,
Jonathan L Priedeman,
Eric R Homer

Description

This dataset includes a variety of 100 disorientation axis grain boundaries created as part of two different publications. In work published by J.L. Priedeman, C.W. Rosenbrock, O.K. Johnson, and E.R. Homer (Quantifying and connecting atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques, Acta Materialia. 161 (2018) 431–443. doi:10.1016/j.actamat.2018.09.011), a number of [100] symmetric tilt grain boundaries were created and analyzed. This online dataset contains a CSV file with information about the crystallographic character of these grain boundaries, as well as their energy. A ZIP file contains the atomistic structures for these grain boundaries. In work published by H.C. Erickson and E.R. Homer (Insights into grain boundary energy structure-property relationships by examining computed [1 0 0] disorientation axis grain boundaries in Nickel, Scripta Materialia. (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.

Files

Steps to reproduce

Grain boundary construction follows the methods described by E.R. Homer (Investigating the mechanisms of grain boundary migration during recrystallization using molecular dynamics, in: 36th Riso International Symposium on Materials Science, IOP Publishing, Roskilde, 2015: p. 012006. doi:10.1088/1757-899X/89/1/012006), which are based on the original methods of 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).