Atomistic simulations for the non-equilibrium surface premelting and melting of Nb(1 1 0) plane

Abstract

In the present paper molecular dynamics (MD) simulations have been preformed to investigate the surface melting process and microscopic mechanism of Nb(1 1 0) plane in the atomic scale with a modified analytic embedded atom method (MAEAM). On the basis of the MD relaxation dependence of averaged internal energy and layer structure factor at given temperatures, the melting point of the sample has been estimated to be 2510 K. Then by the above results the Nb(1 1 0) plane melting process has been approximately divided into two stages: first the layer-by-layer premelting phase in the surface region and then a simultaneous abrupt melting transition for the inner layers. According to the variation of the averaged internal energy of the inner atomic layer, the melting latent heat has been calculated and the result is in good agreement with the experimental value. The simulated snapshots of atomic configuration for Nb(1 1 0) plane have indicated that the dynamically microscopic mechanism of melting nucleation during the melting transition.