Molecular simulation of mechanical properties of CoCrFeMnNi high-entropy alloy under tension and compression

Abstract

This Final Year Project report presents the mechanical properties of CoCrFeMnNi high-entropy alloy. This will be done by subjecting the high-entropy alloy to tensile and compression load at different grain sizes to determine the effects of strain rate on the mechanical responses and the mechanism underlying the plastic deformation.

To examine how the strain rate impacts, tensile and compression experiments are done through molecular dynamics simulation and a supercomputer from National Supercomputing Centre (NSCC) Singapore. A molecular dynamics (MD) model created by LAMMPS will be analysed on OVITO to identify the mechanism underlying the plastic deformation. The stress-strain curve will be generated using the data got from the molecular dynamic simulations.

This test is made possible with the help of software, such as ATOMSK and LAMMPS to run simulations with pre-determined conditions and results are analysed using OVITO. Stress-strain curves were plotted with the generated values.