Density‐based clustering of crystal (mis)orientations and the orix Python library

• Published in: Journal of applied crystallography Vol. 53; no. 5; pp. 1293 - 1298
• Main Authors: Johnstone, Duncan N., Martineau, Ben H., Crout, Phillip, Midgley, Paul A., Eggeman, Alexander S.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.10.2020; Blackwell Publishing Ltd
• Subjects: Algorithms; Boundaries; Cluster analysis; Clustering; computer programs; crystal orientations; Crystal structure; Crystallography; data clustering; Density; fundamental zones; Grain boundaries; Libraries; Mapping; Orientation relationships; Python; Research Papers; Titanium; Twinning; data clustering; computer programs; crystal orientations; fundamental zones; Python
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S1600576720011103

Crystal orientation mapping experiments typically measure orientations that are similar within grains and misorientations that are similar along grain boundaries. Such (mis)orientation data cluster in (mis)orientation space, and clusters are more pronounced if preferred orientations or special orientation relationships are present. Here, cluster analysis of (mis)orientation data is described and demonstrated using distance metrics incorporating crystal symmetry and the density‐based clustering algorithm DBSCAN. Frequently measured (mis)orientations are identified as corresponding to similarly (mis)oriented grains or grain boundaries, which are visualized both spatially and in three‐dimensional (mis)orientation spaces. An example is presented identifying deformation twinning modes in titanium, highlighting a key application of the clustering approach in identifying crystallographic orientation relationships and similarly oriented grains resulting from specific transformation pathways. A new open‐source Python library, orix, that enabled this work is also reported. Data clustering incorporating symmetry is applied to crystal orientations and misorientations and the orix Python library for crystal orientation analysis is introduced.