Atomistic finite deformation calculations which used the embedded atom method revealed 3 items of interest which were related to continuum field theory. Firstly, a spatial-size scale effect upon the yield stress was found. A mechanical yield point arose from dislocation initiation at the edge of the numerically simulated specimens. The spatial size-scale continued to affect the plastic response up to strains of 30% in simple shear for <011>Ni. The second point was related to the continuum mechanics observation that oscillating global shear stresses under simple shear conditions was damped as the spatial size-scale increased. As the length-scale increased, the continuum rotational effect - coupled with an increase in dislocation population - reduced the oscillatory behavior. This confirmed the suggestion that, when more dislocations were nucleated with differing orientations of the Burgers vector, the oscillations then decreased. Finally, a length scale bridging idea was proposed which involved a continuum single degree of freedom loss coefficient that related the plastic energy to the total strain energy, for various sizes of blocks of atoms. The study illustrated the usefulness of using the embedded atom method to study mechanisms which were related to continuum mechanics quantities.

Atomistic Finite Deformation Simulations - a Discussion of Length Scale Effects in Relation to Mechanical Stresses. M.F.Horstemeyer, M.I.Baskes: Journal of Engineering Materials and Technology, 1999, 121[1], 114-26