Computer simulation of Pb/Al interfaces Original Research Article

Monte Carlo simulation, in conjunction with glue-type empirical many-body potentials, has been used to model the structure of (111) and (100) Pb/Al interfaces as well as calculate their interfacial free energy. Vibrational contributions to the free energy were accounted for within the framework of the local harmonic approximation, and configurational free energy was described on the basis of a point approximation for the entropy of mixing. The calculated free energy ratios for the Pb/Al {100} and {111} interfaces are in good agreement with recent high resolution transmission electron microscopy measurements performed in the range 500 K