The structure determines the property
of materials, while observing
the microstructure is a challenge in experiments. With molecular dynamics
(MD) simulation, the solidification of Si50Ge50 nanoparticles is extensively investigated in terms of the potential
energy, the pair distribution function, and several parameters based
on the largest standard cluster analysis. It is found that Si50Ge50 nanodroplets is cooled into a crystal without
element segregation through four stages, including the initial liquid,
the rapid growth, the critical-nuclei crystalline (CNC) state, and
the steady growth. The saturation of the covalent bond is satisfied
before the directionality in the crystallization process. Interestingly,
at the CNC state, the average size of the crystalline structure is
independent of temperature but depends on the cooling rate; and the
heritability of basic crystalline atoms is not over 50% until the
end of the CNC state. These results deepen the understanding of the
structural evolution during the rapid cooling of Si50Ge50 nanodroplets and provide useful guidelines for the preparation
of alloy nanodevices.
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