화학공학소재연구정보센터
Chemical Physics Letters, Vol.564, 41-46, 2013
Evolutions of lamellar structure during melting and solidification of Fe-9577 nanoparticle from molecular dynamics simulations
A structural evolution during solidification and melting processes of nanoparticle Fe-9577 was investigated from MD simulations. A perfect lamellar structure, consisting alternately of fcc and hcp layers, was obtained from solidification process. A structural heredity of early embryo is proposed to explain the structural preference of solidification. Defects were found inside the solid core and play the same role as surface premelting on melting. hcp was found more stable than fcc in high temperature. The difference between melting and solidification points can be deduced coming fully from the overcoming of thermodynamic energy barrier, instead of kinetic delay of structural relaxation. (C) 2013 Elsevier B.V. All rights reserved.