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

TL;DR

This paper introduces a force-based optimization method to incorporate Piola-Kirchhoff stresses in molecular statics simulations, enhancing the accuracy of modeling finite deformation behaviors at the atomic level.

Contribution

It presents a novel approach for applying Piola-Kirchhoff stresses in molecular simulations, addressing a gap in modeling finite deformations.

Findings

Method successfully applied to Silicon as a model material.

Validated performance shows improved accuracy in finite deformation simulations.

Provides a new tool for atomistic modeling of large strains.

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.