Atomistic potentials for the molybdenum–silicon system

Using a modified version of the Embedded Atom Method (EAM) that includes angular forces, potentials are developed for the Mo/Si system. Previously developed potentials for Mo and Si are used. The cross potential is fit to properties of MoSi2, Mo3Si and Mo5Si3. Predictions are presented for phase stability, lattice constants, elastic constants and point and planar defect energies. In general the agreement with experiment is good, but the predicted lattice constants are somewhat greater than experiment.