Modeling of Materials for Naval SONAR, Pollution Control and Nonvolatile Memory Application

Here, we report on our recent studies of density functional simulations of relaxor ferroelectrics and dielectrics containing defects whose tailorable properties are catalytic in nature and could be employed in a fuel cell. We also use a combination of bond-valence model and atomistic molecular dynamics simulations to investigate both the order-disorder character and elastic character in ferroelectric materials.