Platinum-Palladium Crystal Structures

Being able to predict Platinum-Palladium ordering is important in discovering new alloys that have commercial and industrial applications. Using direct quantum mechanical calculations coupled with a lattice-based Hamiltonian called a cluster expansion, we can predict which crystal structures are thermodynamically stable for. In addition, a Monte Carlo simulation can be used in this model to determine the order-disorder transition temperatures. Knowing which structures are thermodynamically stable and their respective transition temperatures may help develop useful platinum palladium alloys.