Q(446) SHAPE SPECTROSCOPY, OF LOCAL FCC STRUCTURES IN COMPUTER-SIMULATIONS OF CRYSTALLIZATION

We present an efficient method which provides a binary rule to locally identify either f.c.c.-like or non-f.c.c.-like clusters directly in a configuration of atoms as it was simulated, without any artifice whic h involves moving around the atoms a posteriori like, e.g., Voronoi ed ge reduction combined with the steepest-descent method. The method mak es possible a detailed analysis of the structural aspects of melting a nd solidification of systems with f.c.c. symmetry from a local perspec tive. We present first results on the nucleation and growth of an f.c. c. phase in a melt of Lennard-Jones atoms.