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Melting of superheated crystals initiates on vacancies

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arxiv 1007.4258 v1 pith:EQ5IMZ47 submitted 2010-07-24 cond-mat.mtrl-sci cond-mat.soft

classification cond-mat.mtrl-scicond-mat.soft
keywords meltingatomscrystalsheatliquidphasevacanciesvacancy
verification ladder T0 review T1 audit T2 compute T3 formal
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In a large variety of ideal crystals we found that when rapidly migrating atoms squash or annihilate a neighbouring vacancy and produce a disordered cluster, the heat of migration stored in the system exceeds the enthalpy increase required for the coordinating atoms of the vacancy to form a liquid phase, i.e. the liquid phase nucleates from vacancies. Furthermore volumetric analysis supports this well. This vacancy-decomposition model provides quantitative information on the melting point, the latent heat and the volume change upon melting and hence clarifies the mechanism of melting.

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