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Q446 "Shape Spectroscopy" of Local f.c.c. Structures in Computer Simulations of Crystallization

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Published under licence by IOP Publishing Ltd
, , Citation A. C. Mitus et al 1995 EPL 32 777 DOI 10.1209/0295-5075/32/9/013

0295-5075/32/9/777

Abstract

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 which involves moving around the atoms a posteriori like, e.g., Voronoi edge reduction combined with the steepest-descent method. The method makes possible a detailed analysis of the structural aspects of melting and solidification of systems with f.c.c. symmetry from a local perspective. We present first results on the nucleation and growth of an f.c.c. phase in a melt of Lennard-Jones atoms.

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10.1209/0295-5075/32/9/013