Molecular dynamics simulation to determine elastic constant and bulk modulus from Mg-xZn

Abstract

The research of molecular dynamic simulation by classical mechanic method on Mg-xZn has been done. The goal of this research is to find out Mg-xZn's structure after it's been given temperature treatment and how it's mechanical properties. Potential which been used are Embedded Atomic Method (EAM), Stillinger and Weber (SW), and Lennard- Jones (LJ). The structure of Mg-xZn before temperature treatment was HCP. Mechanical properties which observed are elastic constant and bulk modulus. Temperature treatment simulation was conducted before mechanical properties simulation is done by doing heating- cooling process simulation on the fixed material's structure. Elastic constant value on Mg-xZn which has low percentage of Zn is higher than the one which has high percentage. Elastic constant value from melting treatment is higher than sintering treatment. Elastic constant that its value is approaching good mechanical properties is sintering treatment Mg-7Zn which has C11, C12, and C44 is 34,05 GPa, 12,79 GPa, and 1,33 GPa respectively.