A Method to Apply Piola-Kirchhoff Stress in Molecular Statics Simulation

Abstract

A force-based optimization method is proposed to apply the first and second kind of Piola-Kirchhoff stresses in molecular statics simulation. This method is important for finite deformation problems in which the atomistic behavior can be more accurately described using Piola-Kirchhoff stresses. The performance of the method is tested and validated using Silicon as a model material.