Stress and Strain Analysis in Molecular Dynamics Simulation of Solids

Abstract

Molecular dynamics simulation of solid materials is applied to a two-dimensional indentation problem. Methods are presented for calculating the stress and strain tensors at interior points within the model. The stress calculations corresponding to the elastic deformation portion of the indentation process are compared with an analytical continuum solution. Stress calculations are also presented for the plastic deformation portion of the indentation process. The methods are derived independently so that future work can be directed at determining the constitutive relationship between stress and strain throughout the development of plastic flow and fracture in a solid material.