Accelerated modeling and new ferroelectric materials for naval SONAR

We have computationally designed new materials for use in naval sound navigation ranging (SONAR). Our quantum-mechanical studies show that these lead-free, nontoxic oxides are high-performance piezoelectrics with promise for use in naval SONAR and communications applications. To enable this research, we also present techniques for greatly accelerated modeling of oxide materials. We show that a simple atomistic model accurately reproduces our quantum-mechanical results yet is thousands of times faster. We also report successful porting and performance tuning of our computer codes to the CRAY X1, resulting in a great speed-up over previous architectures.