Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits

This paper aims to elucidate the role of interface energy anisotropy in orientation selection during nucleation of new grains in a polycrystalline film growth. An assessment of (heterogeneous) nucleation probability as function of orientation of both the bottom grain and of the nucleus was developed (using the concepts of classical nucleation theory). Novel solutions to the generalized Winterbottom construction were described in cases of very strong anisotropy and arbitrary orientations. In order to demonstrate the effect on the film crystallographic texture, a 2D Monte Carlo algorithm for anisotropic polycrystalline growth was used to simulate growth of films with columnar microstructure. The effect of strength of anisotropy, the deposition rate and initial texture were investigated. Results showed that with larger strength of anisotropy, the nucleation rate is less dependent on the driving force, but more dependent on the initial texture. With certain initial textures, the anisotropic nucleation may even be either impossible or having probability close to one irrespective of the driving force. Depending on the conditions, the anisotropic nucleation could hasten the evolution towards the interface-energy minimizing texture or retard it. Based on these insights, a hypothesis was offered to explain a peculiar texture evolution in electrodeposited nickel.Comment: 18 pages, 14 figures, 1 table Submitted in September 2023 to Computational Materials Science, Elsevie

Influence of rigid body motion on the attachment of metallic droplets to solid particles in liquid slags - a phase field study

Metallic droplets can remain attached to solid particles within liquid slags, resulting in production losses in several pyrometallurgical industries. This study shows the extension of a recently developed phase field model to include the movement of solid particles in the liquid slag in a system, considering the attachment of liquid metal droplets to solid particles in slags. The influence of this movement on the wetting of the metal droplets to the solid particles in the slag and on the resulting microstructures is investigated as a function of the velocity of the particles. For all wetting regimes, the apparent contact angle in the final microstructures was clearly larger than without particle movement. For the amount of metal attached to the particle, a clear trade-off was found between the speed of motion of the solid particle and the wetting regime

Metal droplet entrainment by solid particles in slags : an experimental approach

This study investigates the origin of the attachment of metal droplets to solid spinel particles in liquid slags. Previous research hinted a reactive origin: the spinel particles form by a chemical reaction together with a new droplet or alongside a droplet that was already present in the system. In this study, a smelting experiment was used to investigate this hypothesis. For such a study of the mechanism, a simple chemical system was used to avoid complex reactions. However, performing smelting experiments in simple slag systems requires an adaptation of the previously developed experimental methodology, resulting in a new 'partial melting' methodology. During the experiment, the atmosphere of the system was first set as oxidative, to dissolve the metallic copper in the slag and then a reductive atmosphere was used to actuate the reaction. Moreover, Ag was added to the metallic phase to act as a tracer element. The results show that the amount and size of copper droplets increase over the duration of the experiment. The fact that silver is present in the attached copper droplets in a smaller concentration than in the master alloy in this study indicates that the origin of the attachment is not purely dispersive, and either a purely reactive or a dispersion-reaction combination is possible, which confirms the hypothesis

Phase-field simulation study of the migration of recrystallization boundaries

We present simulation results based on a phase-field model that describes the local migration of recrystallization boundaries into varying deformation energy fields. An important finding from the simulations is that the overall migration rate of the recrystallization front can be considerably affected by the variations in the deformed microstructure, resulting in two regimes. For variations with low amplitude, the overall boundary velocity scales with the average stored deformation energy density. This behavior is in agreement with generally accepted theories of recrystallization. For larger amplitudes, however, the velocity scales with the maximum of the deformation energy density along the variation, resulting in a considerably larger velocity than that obtained from standard recrystallization models. The shape of the migrating grain boundary greatly depends on the local characteristics of the varying stored deformation energy field. For different deformation energy fields, the simulation results are in good qualitative agreement with experiments and add information which cannot be directly derived from experiments.status: publishe