It was pointed out that atomistic estimations of the Peierls stress in face-centered cubic metals were relatively scarce. It was suggested that one reason for this was the low Peierls stress in face-centered cubic metals. Because atomistic calculations of the Peierls stress involved finite simulation cells, the image forces caused by boundaries had to be relaxed, or corrected for, in order to obtain system-size independent results. One approach to treating such boundary forces was to calculate them directly and then subtract their effects. Such work tended to be analytical, and was limited to screw dislocations and special symmetrical geometries. Such work was here extended to treat edge and mixed dislocations, and arbitrary 2-dimensional geometries, using a numerical finite-element method. A method for estimating the boundary forces directly, on the basis of atomistic calculations, was also described. These methods were applied to the numerical estimation of the Peierls stress and lattice resistance curves, for a model Al system, by using an embedded-atom potential.

Lattice Resistance and Peierls Stress in Finite Size Atomistic Dislocation Simulations. D.L.Olmsted, K.Y.Hardikar, R.Phillips: Modelling and Simulation in Materials Science and Engineering, 2001, 9[3], 215-47