A molecular statics method was developed in order to calculate the static equilibrium state of a pair-potential system. It was based upon the principle of minimum potential energy in statics. The method was extended to potential problems of Finnis-Sinclair type by using the effective pair-potential approximation. The rate of convergence was increased by over an order of magnitude for large models, as compared with conventional steepest descent methods. In order to demonstrate the applicability of the method to lattice defect problems, the core structure of an edge dislocation and its Peierls stress were calculated for the present metals.

Y.Takahashi: Journal of the Japan Institute of Metals, 1995, 59[5], 480-6