[100] disorientation axis grain boundary energies and structures

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.

本数据集汇集了由两篇不同出版物共同构建的100个不同取向轴晶界，旨在对晶界结构进行量化并与晶体学特征相联系。在J.L. Priedeman、C.W. Rosenbrock、O.K. Johnson及E.R. Homer等学者发表的研究成果（《利用局部环境表示和降维技术量化并关联原子与晶体学晶界结构》，《材料学报》，2018年第161卷，第431-443页。DOI：10.1016/j.actamat.2018.09.011）中，创建并分析了多种[100]对称倾斜晶界。该在线数据集包含一个CSV文件，其中包含了这些晶界的晶体学特征及其能量信息；同时，一个ZIP文件包含了这些晶界的原子结构。在H.C. Erickson和E.R. Homer等学者发表的研究成果（《通过分析镍中的计算[100]取向轴晶界，深入探讨晶界能量结构-性质关系》，《材料脚本》，2020年。DOI：10.1016/j.scriptamat.2020.03.062）中，考察了[100]取向轴晶界，以揭示晶界能量结构-性质关系，涉及6个共格位置晶格取向误差在等间距取向角度下的变化，以及边界平面取向的全范围。数据被用于分析并比较能量，与D.L. Olmsted、S.M. Foiles、E.A. Holm等学者创建的镍晶界数据集（《面心立方金属晶界计算性质调查：I. 晶界能量》，《材料学报》，2009年第57卷，第3694-3703页。DOI：10.1016/j.actamat.2009.04.007）及V.V. Bulatov、B.W. Reed、M. Kumar等学者提出的面心立方晶界能量函数（《面心立方金属的晶界能量函数》，《材料学报》，2014年第65卷，第161-175页。DOI：10.1016/j.actamat.2013.10.057）进行了比较。该在线数据集包含一个CSV文件，其中包含了这些晶界的晶体学特征及其能量信息；Bulatov预测的能量和Olmsted能量在相关补充材料中予以报告。大多数晶界的原子结构包含在一个ZIP文件中。本数据集的V2版本纠正了“Dataset-Erickson-Homer-v2.csv”文件中列头名称的一个微小错误。