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Phys Rev Lett. 2001 Jul 30;87(5):055703. Epub 2001 Jul 12.

Melting mechanisms at the limit of superheating.

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State Key Lab of RSA, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110015, China.


The atomic-scale details during melting of a surface-free Lennard-Jones crystal were monitored using molecular dynamics simulations. Melting occurs when the superheated crystal spontaneously generates a sufficiently large number of spatially correlated destabilized particles that simultaneously satisfy the Lindemann and Born instability criteria. The accumulation and coalescence of these internal local lattice instabilities constitute the primary mechanism for homogeneous melt nucleation inside the crystal, in lieu of surface nucleation for equilibrium melting. The vibrational and elastic lattice instability criteria as well as the homogeneous nucleation theory all coincide in determining the superheating limit.

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