Crystal nucleation in a three-dimensional Lennard-Jones system: A molecular dynamics study

We have observed crystal nucleation in a Lennard-Jones fluid by molecular dynamics. In a 108-particle system cooled slowly below its triple point, crystallization occurs at kT/ε=0.50 and 0.57 for densities Nσ3/V =0.90 and 0.91, respectively. For larger systems (256 and 500 particles) crystallization...

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Bibliographic Details
Published in:The Journal of chemical physics 1976-05, Vol.64 (9), p.3699-3702
Main Authors: Mandell, M. J., McTague, J. P., Rahman, A.
Format: Article
Language:English
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Summary:We have observed crystal nucleation in a Lennard-Jones fluid by molecular dynamics. In a 108-particle system cooled slowly below its triple point, crystallization occurs at kT/ε=0.50 and 0.57 for densities Nσ3/V =0.90 and 0.91, respectively. For larger systems (256 and 500 particles) crystallization has also been achieved. The supercooling limit decreases with increasing system size. These results are compatible with classical nucleation theory.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.432681