Application of modified Lennard–Jones potentials to structural and dynamical studies for liquid Al

Abstract Based on the dense gas-like model of viscosity and Born–Green viscosity formula, the modification of Lennard–Jones (LJ) potential has been done to make it suitable to describe the properties of liquid Al. Experimental data involving viscosity and pair correlation function (PCF) of liquid Al are used to derive the potential parameters. The structural properties and dynamical heterogeneity of liquid Al in cooling processes have been studied via molecular dynamics simulations to test the accuracy of new pair potential. Calculated results are comparable with those derived by Mei’s embedded-atom method (EAM), exhibiting correct trends as a function of temperature.