STRUCTURAL SIMULATION OF AN AMORPHIZATION REACTION

Static relaxation calculations have been made to simulate an amorphisa tion reaction at an atomic level. In the model, the late transition me tal diffuses into the lattice of the early transition metal and occupi es both interstitial and substitutional sites, which produces positive and negative stress fields. At sufficiently high concentrations, the accumulation of these stress fields breaks down the crystalline lattic e into a structurally disordered array. Trials on clusters of fcc unit cells using Lennard-Jones potentials were extended to a full calculat ion on a 1100 atom binary array. The results are presented in terms of the partial pair distribution functions and the partial structure fac tors obtained.