Atom Based Grain Extraction and Measurement of Geometric Properties

TL;DR

This paper presents an automatic atom-based algorithm for accurately extracting and measuring grain properties in 2D Phase Field Crystal simulations, outperforming simpler grid-based methods.

Contribution

The authors introduce a novel, self-contained numerical method for grain analysis that is highly accurate and adaptable to different lattice regimes.

Findings

High accuracy in grain area and perimeter measurement

Effective comparison with hand-segmented and test distributions

Outperforms simpler grid-based approaches

Abstract

We introduce an accurate, self-contained and automatic atom based numerical algorithm to characterize grain distributions in two dimensional Phase Field Crystal simulations. Four input parameters must be set by the user and their effect is described. 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. We also compare the proposed method to a simpler but less accurate grid based approach. This method is currently tuned to extract data from Phase Field Crystal simulations in the hexagonal lattice regime but the framework may be extended to more general problems.