title: Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics.
abstract: 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.
authors.affiliation: Key Laboratory for Computational Physical Sciences (MOE), and Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Shu
authors.forename: Yang
authors.initials: Y
authors.lastname: Yang
authors.forename: Ying-teng
authors.initials: YT
authors.lastname: Zhai
authors.forename: D Y
authors.initials: DY
authors.lastname: Sun
authors.forename: H J
authors.initials: HJ
authors.lastname: Xiang
authors.forename: X G
authors.initials: XG
authors.lastname: Gong