Atom based grain extraction and measurement of geometric properties. (29th January 2018)

• Record Type: Journal Article
• Authors: Martine La Boissonière, Gabriel; Choksi, Rustum
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 26:Number 3(2018)
• Publication Date: 2018-01-29
• Subjects: grain recognition -- phase field crystal -- Voronoi diagram -- grain growth; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/aaa635
• Languages: English
• ISSNs: 0965-0393

Abstract

Abstract: We introduce an accurate, self-contained and automatic atom based numerical algorithm to characterize grain distributions in two dimensional Phase Field Crystal (PFC) simulations. We compare the method with hand segmented and known test grain distributions to show that the algorithm is able to extract grains and measure their area, perimeter and other geometric properties with high accuracy. Four input parameters must be set by the user and their influence on the results is described. The method is currently tuned to extract data from PFC simulations in the hexagonal lattice regime but the framework may be extended to more general problems.