Molecular dynamics simulation of nano-indentation

Abstract

Simulation is an effective method to study the mechanical properties of materials. Three kinds of simulations of nano-indentation on copper were carried out: Molecular Dynamics simulation, Finite Element simulation and hybrid simulation of Molecular Dynamics and Finite Element. The Molecular Dynamic simulation predicted similar mechanical properties of copper as previous works using atomistic simulation. However, such results differ greatly from bulk material properties. When equivalent molecular properties were used in the Finite Element simulation and hybrid simulation of Molecular Dynamics and Finite Element, similar quantitative properties such as force-indentation depth relation can be recovered but other aspects, like deformed shape and stress distribution, continued to show obvious disagreements due to the different theoretical basis of the two kinds of simulation methods.