Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics

Q Shu and Y Yang and YT Zhai and DY Sun and HJ Xiang and XG Gong, NANOSCALE, 4, 6307-6311 (2012).

DOI: 10.1039/c2nr30853c

Using the replica-exchange molecular dynamics method (REMD), we have investigated the size dependence of the melting behavior of iron nanoparticles. Comparing to conventional molecular dynamics (MD), the REMD method is found to be very efficient in determining the melting point by avoiding superheating and undercooling phenomena. With accurate determination of the melting point, we find that the melting temperature does not follow linearly with the inverse of size. By incorporating the size dependent thickness of surface liquid layer which is observed in our simulation, we propose a revised liquid skin melting model to describe the size dependent melting temperature.

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