MEAM potential-based MD simulations of melting transition on Ni surfaces.

Abstract

Based on the modified embedded atom method (MEAM) potential suggested by Jin et al. (Appl. Phys. A120: 189, 2015), the molecular dynamics (MD) simulations were adopted to investigate the melting transition of the FCC transition metal Ni, and in the MD simulations, the forces acting on atoms were calculated by using the newly derived formulas. We first studied the melting points of Ni samples with low-index surfaces including Ni(100), Ni(110), and Ni(111). Then, we investigated the structural properties on the surface layers with increasing temperature up to the melting points. The simulation results exhibit that with the temperature increasing, the (110) surface firstly disorders, followed by the (100) surface, while the stability of the (111) surface is maintained until near the melting point. The disorder of surface layer atoms diffuses from the surface to the inside of the crystal lattice. With the density of atoms decreasing on the surface, the premelting effect also increases, being most pronounced on Ni(110) which corresponds to the lowest surface density. This conclusion is linked with the behavior found for the BCC transition metal Fe in our previous simulation study.