title: Automated Phase Segmentation for Large-Scale X-ray Diffraction Data Using a Graph-Based Phase Segmentation (GPhase) Algorithm.
abstract: The creation of composition-processing-structure relationships currently represents a key bottleneck for data analysis for high-throughput experimental (HTE) material studies. Here we propose an automated phase diagram attribution algorithm for HTE data analysis that uses a graph-based segmentation algorithm and Delaunay tessellation to create a crystal phase diagram from high throughput libraries of X-ray diffraction (XRD) patterns. We also propose the sample-pair based objective evaluation measures for the phase diagram prediction problem. Our approach was validated using 278 diffraction patterns from a Fe-Ga-Pd composition spread sample with a prediction precision of 0.934 and a Matthews Correlation Coefficient score of 0.823. The algorithm was then applied to the open Ni-Mn-Al thin-film composition spread sample to obtain the first predicted phase diagram mapping for that sample.
authors.forename: Zheng
authors.initials: Z
authors.lastname: Xiong
authors.forename: Yinyan
authors.initials: Y
authors.lastname: He
authors.forename: Jason R
authors.initials: JR
authors.lastname: Hattrick-Simpers
authors.affiliation: School of Mechanical Engineering, Guizhou University , Guiyang, Guizhou 550025, China.
authors.forename: Jianjun
authors.identifier: 0000-0002-8725-6660
authors.initials: J
authors.lastname: Hu
mesh_terms: D000465:Algorithms; D000535:Aluminum / Q000737:chemistry; D003196:Computer Graphics; D005708:Gallium / Q000737:chemistry; D007501:Iron / Q000737:chemistry; D008345:Manganese / Q000737:chemistry; D008670:Metals / Q000737:chemistry*; D009532:Nickel / Q000737:chemistry; D010165:Palladium / Q000737:chemistry; D044367:Phase Transition; D014961:X-Ray Diffraction / Q000379:methods
chemical_list: D008670:Metals; D008345:Manganese; D010165:Palladium; D009532:Nickel; D005708:Gallium; D000535:Aluminum; D007501:Iron
keywords: X-ray diffraction; graph segmentation; high-throughput experiments; phase diagram; phase segmentation