The iron melting point determination by 2D simulation

Abstract

In the past research, molecular simulation has been widely used to simulate various properties of materials and understand atomic theory. The effect of the material’s surface tension and different closed-packed structures can also be successfully simulated by using the Lennard-Jones potential. However, the two-dimensional simulation of the iron’s melting point has not been studied deeply. Thus, by MATLAB, this project used the Lennard-Jones potential and 2D simulation to simulate the melting point of the iron (698.82 K-725.08 K) under certain pressure. This pair coefficient equation of the iron atom from 300K to 900K was found successfully. The pair coefficient equation is generally in line with expectations, but the calculated melting point is far away from the experimental result (1811 K). This is mainly because of the limitation of 2D simulation. (the vertical force is not contained) The advice for the future study is to use the 3D simulation to do the more accurate iron’s melting point calculation.