The melting behaviors of the Nb(1 1 0) nanofilm: a molecular dynamics study

Abstract

By using molecular dynamics (MD) and the modified analytic embedded atom method (MAEAM), we have studied the melting point, the melting mechanism and the correspondingly dynamical behaviors of a Nb(1 1 0) nanofilm. Firstly, in accordance to the MD time dependence of the potential energy, the melting point of this nanofilm has been roughly estimated. Then, the melting mechanism of the nanofilm have been analyzed in detail with the application of the structure factor. The results clearly indicate that the melting transition of the 8th, 9th, and 10th atomic layer of the nanofilm has been characterized by the exponential, polynomial and linear sequence respectively when the thickness of the quasiliquid film attains to about 1.3 nm. Thirdly, the dynamical behaviors of the nanofilm melting, such as the melting front propagation velocity and the kinetic coefficient, which have also been analyzed, demonstrate that the melting front propagation velocity has linearly increased with the incremental temperature and the evaluated kinetic coefficient has approximately equaled 1.43 m/( sK). Finally, by extrapolating the melting front propagation velocity to zero, we can accurately deduce the melting point of the Nb(1 1 0) nanofilm to 2568.3 K, which is much lower than the counterpart (2740 K) of the bulk niobium.