Defect Interaction and Metallurgical Process Simulation in Metals and Alloys.

The initial part of the study was concerned with computing the migration energy of a vacancy in an AB alloy, which forms a B2 superlattice, as a function of the local atom type distribution. All calculations made in this phase of the study were done using the variational computer experiment method. This migration energy data was used subsequently in the simulation of order-disorder processes associated with vacancy migration in an AB alloy. This simulation work was done using the Monte Carlo computer experiment method. Finally, point defect characteristics were computed in a hexagonal close-packed structure using the dynamic computer experiment method. This part of the study treated lattice defects and interstitial impurities in an hcp structure. Author