A classical mechanics approach to the determination of the stress-strain response of particle systems

This paper presents the numerical implementation of a Lagrangian-based approach for the determination of the stress-strain behaviour of solids via molecular dynamics (MD). This approach is based on continuum homogenization and it offers a framework in which the notions of effective stress and effective deformation for a particle system can be said to have the same meaning that they have in a continuum context. Since the effective stress response of the system is not based on the notion of virial stress, the paper presents three MD calculations to demonstrate how the continuum-based notion of effective stress differs from that of virial stress.