Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 109, Issue 32, Pages 15291-15296Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp052000x
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Molecular dynamics simulations have been used to study the atomistic scale dynamics of superheated crystals under different temperature and pressure conditions. The limit of superheating was determined by monitoring a suitable order parameter. The occurrence of homogeneous melting was related to the generation of structural defects characterized by the presence of pairs of particles having defective coordination. At temperatures close to the homogeneous melting point such particles formed extended stringlike clusters. Particles involved in clusters change continuously as a result of local structural rearrangements. These can result in the displacement of particles from one lattice site to another, thus providing a mechanism for self-diffusion.
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