Dynamical simulations of stress, strain, and finite deformations

Abstract

Formulations and methodologies of molecular-dynamics simulations of material systems evolving under applied finite external perturbations are developed and discussed. Focusing on interfacial systems, composed of interfacing crystalline solids characterized by differing interatomic interactions and atomic sizes, the mechanisms and dynamics of response and stress relief in the elastic, plastic, and inelastic regimes are investigated. Critical values of the external perturbations (stress and strain) are determined, showing dependence on the nature of the interface and the ambient conditions (thermally adiabatic versus isothermal).