Development of glue-type potentials for the Al–Pb system: phase diagram calculation Original Research Article

Empirical many-body potentials of the glue-type have been constructed for the Al–Pb system using the “force matching” method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al–Pb phase diagram which is in fair agreement with experimental data.