4th International Conference on Advances in Solidification Processes
8-11th July 2014, Beaumont Estates, Old Windsor, UK

Prof László Gránásy - Wigner Research Centre for Physics, Hungary

László Gránásy
László Gránásy (58) is the leader of the Computational Materials Science Group at the Wigner Research Centre for Physics, Budapest, Hungary. He received his Diploma and PhD degree in Solid State Physics at the Eötvös University, Budapest, and the CSc and DSc degrees from the Hungarian Academy of Sciences. He has been Professor in Solidification at the BCAST, between 2007 and 2009. Earlier he worked at the Research Institute for Solid State Physics and Optics and its predecessors. He was guest scientist at the Tohoku University, the MPI für Eisenforschung; the DLR in Cologne, The University of Chicago, and the NIST, Maryland. He has been the PI of numerous ESA Prodex and PECS projects, and three EU FP projects. His current research focuses on modelling crystal nucleation and growth, using phase-field and density functional theory. He published 167 papers, received over 2600 independent citations, and has an h-index of 31.

Abstract

Recent developments in modeling heterogeneous crystal nucleation by dynamical density functional theory

L. Gránásy1,2, F. Podmaniczky1, G. I. Tóth1, G. Tegze1, T. Pusztai1

1Wigner Research Centre for Physics, Hungary
2BCAST, Brunel University, U.K.

Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the crystalline phase appears via heterogeneous nucleation in/on the precursor cluster. Here, we review recent results by a simple dynamical density functional theory, the phase-field crystal model, for (precursor-mediated) homogeneous and heterogeneous nucleation of nanocrystals. It will be shown that the mismatch between the lattice constants of the nucleating crystal and the substrate plays a decisive role in determining the contact angle and nucleation barrier, which were found to be non-monotonic functions of the lattice mismatch. The simulations results will be confronted with recent analytical results for heterogeneous nucleation. It is concluded that time dependent studies are essential as investigations based on equilibrium properties often cannot identify the preferred nucleation pathways. Modeling of these phenomena is essential for designing materials on the basis of controlled nucleation and/or nano-patterning.