An AB Initio Calculation of the Pd-V FCC Superstructure Phase Diagram with Fourth Nearest Neighbor Cluster Interactions

ABSTRACTThe Monte Carlo technique was used to calculate the phase diagram of the fee superstructures in the Pd-V system using up to fourth nearest neighbor, concentration independent, pair and multiplet interactions. The interactions were computed by the method of Direct Configurational Averaging using a Linearized Muffin-Tin Orbital Hamiltonian cast into the tight binding form. The phase diagram was computed with a fast Monte Carlo simulation technique using environment sampling. The two fee ground states in experimental diagram are predicted to be stable. The computed transition temperatures are higher than those found experimentally.