Home // ADVCOMP 2013, The Seventh International Conference on Advanced Engineering Computing and Applications in Sciences // View article
Authors:
Alfredo Moura
Antonio Esteves
Keywords: Al3Sc precipitation; kinetic Monte Carlo; cluster analysis; DBSCAN; OpenMP
Abstract:
The present paper reports the precipitation process of Al3Sc structures in an aluminum scandium alloy, which has been simulated with a kinetic Monte Carlo (kMC) method. The kMC implementation is based on the vacancy diffusion mechanism. To filter the raw data generated by the kMC simulation, the density-based clustering with noise (DBSCAN) method was employed. kMC and DBSCAN algorithms were implemented in the C language. The undertaken simulations were conducted in the SeARCH cluster at the University of Minho. The study covers temperatures, concentrations, and dimensions, ranging from 578K 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. A parallel version of the kMC algorithm using OpenMP was evaluated, which has not proved advantageous compared to the optimized sequential implementation.
Pages: 7 to 14
Copyright: Copyright (c) IARIA, 2013
Publication date: September 29, 2013
Published in: conference
ISSN: 2308-4499
ISBN: 978-1-61208-290-5
Location: Porto, Portugal
Dates: from September 29, 2013 to October 3, 2013