Phys. Rev. Lett. 94, 235703 (2005) [4 pages]Interplay between Structure and Size in a Critical Crystal NucleusReceived 21 March 2005; published 16 June 2005 We study the kinetics of crystal nucleation of an undercooled Lennard-Jones liquid using various path-sampling methods. We obtain the rate constant and elucidate the pathways for crystal nucleation. Analysis of the path ensemble reveals that crystal nucleation occurs along many different pathways, in which critical solid nuclei can be small, compact, and face centered cubic, but also large, less ordered, and more body centered cubic. The reaction coordinate thus includes, besides the cluster size, also the quality of the crystal structure. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.94.235703
DOI:
10.1103/PhysRevLett.94.235703
PACS:
64.60.Qb, 07.05.Tp, 82.20.−w
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