Abstract
The structural evolution during crystal nucleation in supercooled Lennard–Jones liquids at a supercooling of 0.3T m (T m is the melting temperature) has been studied by molecular dynamic simulations. The icosahedral clusters are observed to compete with crystalline clusters in space, and rearrange before crystal nucleation. Both the stable face-centered-cubic and hexagonal-close-packed (hcp) structures and metastable body-centered-cubic (bcc) structures nucleate simultaneously, resulting in the formation of an incomplete bcc meso-layer in the nuclei. The nuclei form twinned crystal with five-fold axes through a successive twinning process bounded by planes with hcp atoms.
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