Simulation of structure transition of amorphous and liquid aluminium

Abstract

This paper investigated the structure transition in aluminium by mean of molecular dynamics simulation. A series of models including 2048 atoms are constructed with the embedded-atoms method. The structure characteristic of models is explored through the radial distribution function, energy potential, simplex statistics, amorphous and crystal-like atoms. The simulation shows that the aluminium is crystallised into an fcc crystal lattice at 290 K. We found a significant count of crystal-like atoms which can form the small crystalline cluster in the material. Then they grow under the annealing time. The crystalline cluster is a stable phase and tends to grow crystal lattice. For the liquid aluminium, the crystal-like atoms are randomly distributed in the simulation space where they cannot form the cluster. This feature is originated from the unchanged number of simplexes during the annealing time. Simplexes are stability which prevents forming the crystal clusters.