A model and simulation of lattice vibrations in a superabundant vacancy phase of palladium–deuterium

A one dimensional Bravais lattice model is applied to a superabundant vacancy (SAV) delta δ phase (Pd₃VacD₄—octahedral), in the palladium–deuterium system. SolidWorks is used to simulate the motion of atoms and ions in the lattice. These two approaches give identical results for the vibrations of the deuterons indicating that large vibrations of deuterons are possible when the microstructure is a mixture of beta deuteride and small volume percent delta SAV phase. These conditions result from the unique geometry and crystallography of δ phase. According to both the model and simulation, as the size of δ phase increases, opportunity for high amplitude vibrations of deuterons increases. Increasing temperature should have a similar effect. (paper)