Simulation of solute clusters in metallic systems.

The arrangement of atoms in the microstructures of alloys plays a key role in defining their physical and functional properties. These microstructures are studied to detect deviations from the expected homogeneous distribution using frequency distribution tests and cluster detection algorithms on reconstructions obtained from atom probe microscopy. However, it is challenging to evaluate and validate the performance of these algorithms using the reconstructed data because of the experimental limitations of the atom probe data itself. Low detector efficiency and reconstructional artifacts may lead to loss of existing clusters, or introduce heterogeneities that do not reflect the original arrangement. Additionally, retrieving atom probe data is a time and cost-prohibitive process. These challenges call for the use of simulated datasets with known concentrations and distributions to evaluate algorithms that analyze distributions or detect clusters. In this paper, we extend the existing methodology to simulate the creation of solute clusters in very dilute solutions for any solution. We propose methods to create denser and wider clusters in any solution irrespective of the concentration. Three novel solute cluster simulation techniques incremental, hierarchical and gravitational clustering are presented and compared in this paper. The simulated datasets can be used to validate and compare the performance of frequency distribution or cluster discovery algorithms. We compare the cluster analysis results obtained from the single linkage algorithm and DBSCAN to highlight the utility of these datasets. [ABSTRACT FROM AUTHOR]