Luis A. Barrales-Mora

arXiv2017

A highly efficient 3D level-set grain growth algorithm tailored for ccNUMA architecture

A highly efficient simulation model for 2D and 3D grain growth and recrystallization was developed based on the level-set method. The model introduces modern computational concepts to achieve excellent performance on parallel computer architectures. Strong scalability was measured on ccNUMA architectures. To achieve this, the proposed approach considers the application of local level-set functions at the grain level. Ideal and non-ideal grain growth was simulated in 3D with the objective to study the evolution of statistical representative volume elements in polycrystals. In addition, microstructure evolution in an anisotropic magnetic material affected by an external magnetic field was simulated.

physics.comp-ph↗

arXiv2016

Grain-resolved kinetics and rotation during grain growth of nanocrystalline Aluminium by molecular dynamics

Grain growth in nanocrystalline Al was studied by means of molecular dynamics simulations. The novelty of this study results from the utilization of an algorithm to resolve per-grain kinetics and orientation change from molecular dynamics data sets. To this aim, a highly efficient algorithm for the identification and reconstruction of crystallites from molecular dynamics data sets of FCC materials was developed. This method is capable of calculating specific attributes of grains, namely, volume, center of mass, average orientation and orientation spread. In addition, it provides a mapping method to track grains during time-row data sets. In the present contribution, we describe and validate the algorithm, which is then used to analyze grain growth in polycrystalline Al with a weak texture. For the conditions tested, the algorithm was able to find all of the input orientations and reconstruct the grains according to their crystallographic orientation. With the help of the developed algorithms, we studied grain growth kinetics and grain rotation. The results of the simulations showed slightly slowed-down kinetics in particular in the initial stages of grain growth and marginal rotation of the grains.

cond-mat.mtrl-sci↗