Representation of mechanical loads in molecular dynamics simulations

We describe a constant-traction molecular dynamics method to perform simulations of a generic atomistic system under an applied external load, The main objective is to ensure consistency between the atomistic model and the macroscopic continuum-mechanics description. Example. of simulations for different kinds of extended defects under an external load, such as a grain boundary, an elliptical microcrack, and a screw dislocation in a fcc crystal are presented, and compared with the results of the corresponding continuum mechanics description.