A molecular statics method had previously been developed in order to calculate the static equilibrium state of pair-potential systems; based upon the principle of minimum potential energy. The method was extended to Finnis-Sinclair type potential problems by using the effective pair-potential approximation. The rate of convergence was increased by more than 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 Fe and Au.

Calculation Method of Static Equilibrium Structure in Finnis-Sinclair Type Potential System. Y.Takahashi: Journal of the Japan Institute of Metals, 1995, 59[5], 480-6