Development of glue-type potentials for the Ai-Pb system: Phase diagram calculation

Empirical many-body potentials of the glue-type have been constructed for t he AI-Pb system using the "force matching" method. The potentials are fitte d to experimental data, physical quantities derived from ab initio linear m uffin-tin orbitals calculations and a massive quantum mechanical database o f atomic forces generated using ultrasoft pseudopotentials in conjunction w ith ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al-fb phase diagram which is in fair agreement with experimental data. (C) 2000 Acta Metallurgica In c. Published by Elsevier Science Ltd. All rights reserved.