Simulation of the nucleation of the precipitate Al3Sc in an aluminum scandium alloy using the kinetic monte carlo method

Abstract

This paper describes the simulation of the phenomenon of nucleation of the precipitate Al3Sc in an Aluminum Scandium alloy using the kinetic Monte Carlo (kMC) method and the density-based clustering with noise (DBSCAN) method to filter the simulation data. To conduct this task, kMC and DBSCAN algorithms were implemented in C language. The study covers a range of temperatures, concentrations, and dimensions, going from 573K to 873K, 0.25% to 5%, and 50x50x50 to 100x100x100. The Al3Sc precipitation was successfully simulated at the atomistic scale. DBSCAN revealed to be a valorous aid to identify the precipitates. The achieved results are in good agreement with those reported in the literature, but we went deeper in the evaluation of the influence of all the simulation and analysis parameters.