LÁ SZLÓ GRÁ NÁ SY, LÁ SZLÓ RÁ TKAI, ATTILA SZÁ LLÁ S, BÁ LINT KORBULY, GYULA I. TÓ TH, LÁ SZLÓ KÖ RNYEI, and TAMÁ S PUSZTAI Advances in the orientation-field-based phase-field (PF) models made in the past are reviewed. The models applied incorporate homogeneous and heterogeneous nucleation of growth centers and several mechanisms to form new grains at the perimeter of growing crystals, a phenomenon termed growth front nucleation. Examples for PF modeling of such complex polycrystalline structures are shown as impinging symmetric dendrites, polycrystalline growth forms (ranging from disordered dendrites to spherulitic patterns), and various eutectic structures, including spiraling two-phase dendrites. Simulations exploring possible control of solidification patterns in thin films via external fields, confined geometry, particle additives, scratching/piercing the films, etc. are also displayed. Advantages, problems, and possible solutions associated with quantitative PF simulations are discussed briefly.

We review how phase-field models contributed to the understanding of various aspects of crystal nucleation including homogeneous and heterogeneous processes, and their role in microstructure evolution. We recall results obtained both by the conventional phase-field approaches that rely on spatially averaged (coarse grained) order parameters in capturing freezing, and by the recently developed phase-field crystal models that work on the molecular scale, while employing time averaged particle densities, and are regarded as simple dynamical density functional theories of classical particles. Besides simpler cases of homogeneous and heterogeneous nucleation, phenomena addressed by these techniques include precursor assisted nucleation, nucleation in eutectic and phase separating systems, phase selection via competing nucleation processes, growth front nucleation (a process, in which grains of new orientations form at the solidification front) yielding crystal sheaves and spherulites, and transition between the growth controlled cellular and the nucleation dominated equiaxial solidification morphologies. * granasy.laszlo@wigner.mta.hu arXiv:1907.05732v1 [cond-mat.mtrl-sci] 12 Jul 2019 D. Discussion: Nucleation in coarse grained PF models 32 IV. Molecular scale phase-field models of crystallization 34 A. The Phase-Field Crystal approach 34 1. The single-mode PFC model 34 2. The two-mode PFC model 35 3. The multi-mode PFC model 36 4. Other advanced PFC models 36 B. Application of the PFC models to crystal nucleation 37 1. Euler-Lagrange equation and other methods to find free energy extrema 37 2. PFC with diffusive dynamics (DPFC) 39 3. Hydrodynamic PFC model of freezing (HPFC) 46 4. Numerical methods 49 C.

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The phase-field and lattice Boltzmann methods have been combined to simulate the growth of solid particles moving in melt flow. To handle mobile particles, an overlapping multigrid scheme was developed, in which each individual particle has its own moving grid, with local fields attached to it. Using this approach we were able to simulate simultaneous binary solidification, solute diffusion, melt flow, solid motion, the effect of gravity, and collision of the particles. The method has been applied for describing two possible modes of columnar to equiaxed transition in the Al-Ti system.npj Computational Materials (2019) 5:113 ; https://doi.

Extending previous work [Pusztai et al., Phys. Rev. E 87, 032401 (2013)], we have studied the formation of eutectic dendrites in a model ternary system within the framework of the phase-field theory. We have mapped out the domain in which two-phase dendritic structures grow. With increasing pulling velocity, the following sequence of growth morphologies is observed: flat front lamellae → eutectic colonies → eutectic dendrites → dendrites with target pattern → partitionless dendrites → partitionless flat front. We confirm that the two-phase and one-phase dendrites have similar forms and display a similar scaling of the dendrite tip radius with the interface free energy. It is also found that the possible eutectic patterns include the target pattern, and single- and multiarm spirals, of which the thermal fluctuations choose. The most probable number of spiral arms increases with increasing tip radius and with decreasing kinetic anisotropy. Our numerical simulations confirm that in agreement with the assumptions of a recent analysis of two-phase dendrites [Akamatsu et al., Phys. Rev. Lett. 112, 105502 (2014)], the Jackson-Hunt scaling of the eutectic wavelength with pulling velocity is obeyed in the parameter domain explored, and that the natural eutectic wavelength is proportional to the tip radius of the two-phase dendrites. Finally, we find that it is very difficult/virtually impossible to form spiraling two-phase dendrites without anisotropy, an observation that seems to contradict the expectations of Akamatsu et al. Yet, it cannot be excluded that in isotropic systems, two-phase dendrites are rare events difficult to observe in simulations.